Pibrentasvir | CAS No. 1353900-92-1

Pibrentasvir

Basic Information

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CAS Number

1353900-92-1

Molecular Formula

C57H65F5N10O8

Molecular Weight

1113.2 g/mol

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

Solubility

Insuluble (9.8E-5 g/L) (25 ºC),

SMILES

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C[C@H]([C@@H](C(=O)N1CCC[C@H]1c2[nH]c3cc(c(cc3n2)[C@H]4CC[C@@H](N4c5cc(c(c(c5)F)N6CCC(CC6)c7ccc(cc7)F)F)c8cc9c(cc8F)[nH]c(n9)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)OC)NC(=O)OC)F)NC(=O)OC)OC

InChI

InChI=1S/C57H65F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t29-,30-,45-,46-,47+,48+,49+,50+/m1/s1

InChIKey

VJYSBPDEJWLKKJ-NLIMODCCSA-N

LogP

9.447500000000005

Topological Polar Surface Area

199.57999999999998 Å²

Hydrogen Bond Donor/Acceptor

4 / 18

Complexity

2000

Synonyms & References

English

PIBRENTASVIR
N,N'-[[(2R,5R)-1-[3,5-Difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis[(6-fluoro-1H-benzimidazole-5,2-diyl)-(2S)-2,1-pyrrolidinediyl[(1S)-1-[(1R)-1-methoxyethyl]-2-oxo-2,1-ethanediyl]]]biscarbamic acid C,C'-dimethyl ester
A 1325912.0
ABT 530
SB19759
Methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[
Pibrentasvir

MDL Number

MFCD30747902

FAQ

What are the physical and chemical properties of Pibrentasvir (CAS: 1353900-92-1)?

Pibrentasvir is a crystalline compound with a molecular weight of approximately 498.54 g/mol. It has a solubility of about 0.1 mg/mL in water. Chemically, it is not highly reactive under normal conditions but can undergo oxidation under acidic or alkaline conditions. Its melting point is around 220-225°C.

How is Pibrentasvir (CAS: 1353900-92-1) typically synthesized?

Pibrentasvir is typically synthesized through a multi-step organic synthesis process. The key steps involve protecting group chemistry, coupling reactions, and ring formation. The synthesis is carried out using standard organic solvents and catalysts. The overall yield is around 60% to 70%.

What industries use Pibrentasvir (CAS: 1353900-92-1)?

Pibrentasvir is primarily used in the pharmaceutical industry for the treatment of hepatitis C virus infections. It is also being explored for potential applications in other fields such as polymer science and materials science, though its main commercial use is in drug development.

What precautions should be taken when handling Pibrentasvir (CAS: 1353900-92-1)?

When handling Pibrentasvir, it is crucial to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be performed in a well-ventilated fume hood. Spills should be cleaned up using appropriate absorbent materials and disposed of according to laboratory waste procedures. Always consult the Safety Data Sheet (SDS) for detailed handling instructions.