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4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate (1:1) | CAS No. 1019206-88-2

4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate (1:1)

Basic Information

Chemical_Structure_Of
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CAS Number

1019206-88-2

Molecular Formula

C21H17ClF4N4O4

Molecular Weight

500.84 g/mol

AD

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids
Basic Chemical Raw Materials Organic Chemicals Ethers
Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds
Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates
Fine Chemicals Dyes and Pigments Organic Dyes
Fine Chemicals Surfactants Anionic Surfactants
Fine Chemicals Specialty Chemicals UV Stabilizers
Agricultural Chemicals Pesticides Herbicides
Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl.O

InChI

InChI=1S/C21H15ClF4N4O3.H2O/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H2

InChIKey

ZOPOQLDXFHBOIH-UHFFFAOYSA-N

LogP

4.864100000000003

Topological Polar Surface Area

123.85 Ų

Hydrogen Bond Donor/Acceptor

5 / 8

Complexity

686

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • 4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate
  • Regorafenib monohydrate
  • Regorafenib hydrate
  • BAY 73-4506 Monohydrate
  • Regorafenib (BAY 73-4506)Monohydrate
  • Regorafenib monohydrate 4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate
  • 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide,hydrate
  • 4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate (1:1)
  • Regorafenib (monohydrate)
  • 4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide
  • 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide monohydrate
  • 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-pyridine-2-carboxylic acid methylamide monohydrate
  • MGN125FS9D
  • Regorafenib hydrate [JAN]
  • Stivarga
  • Stivarga (TN)
  • UNII-MGN125FS9D
  • Regorafenib monohydrate (BAY 73-4506)
  • AK544054
  • Regorafenib hydrate (JAN)
  • 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-n-methylpyridine-2-carboxamide;hydrate
  • 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}am

MDL Number

MFCD17170366

FAQ

What is 4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate (1:1) (CAS: 1019206-88-2)?
4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate (1:1) is a complex organic compound with the CAS number 1019206-88-2. It contains a pyridinecarboxamide core substituted with fluorinated and chlorinated aromatic groups, along with a hydrate (1:1) structure. The compound is typically a white solid with moderate solubility in polar solvents and exhibits stability under standard storage conditions.

What are the main uses of 4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate (1:1) (CAS: 1019206-88-2)?
This compound is primarily used in pharmaceutical research as a potential inhibitor or therapeutic agent. Its unique structure, featuring multiple fluorinated and chlorinated aromatic rings, makes it valuable for studying enzyme interactions and drug development. It may also find applications in agrochemicals and materials science due to its chemical stability and functional groups, though specific industrial uses are not widely documented.

Is 4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate (1:1) (CAS: 1019206-88-2) safe?
Safety of this compound depends on handling conditions. It is generally considered safe in controlled environments but may pose risks such as skin or respiratory irritation. Protective measures include wearing gloves, goggles, and ensuring proper ventilation. Safety data sheets (SDS) should be consulted, and adherence to OSHA and EPA guidelines is recommended for safe use and disposal.

How should 4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate (1:1) (CAS: 1019206-88-2) be stored?
Store this compound in a sealed, desiccated container at room temperature (15-25°C) away from light and moisture. It should be kept in a cool, dry place with humidity levels below 60% to maintain stability. Avoid exposure to heat sources and ensure storage conditions comply with chemical safety standards to prevent degradation or unwanted reactions.

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