3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid

C34H25F4N5O4 — CID 166089380

About 3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid

3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166089380) has the molecular formula C34H25F4N5O4 and a molecular weight of 643.60 g/mol. Its IUPAC name is 3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089380
• Molecular Formula: C34H25F4N5O4
• Molecular Weight: 643.60 g/mol
• Exact Mass: 643.18
• IUPAC Name: 3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CC(=O)N1C[C@@H](F)[C@H](n2c(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)nc3ccc(C(=O)O)cc32)C1
• InChI: InChI=1S/C34H25F4N5O4/c1-18(44)42-15-27(38)31(16-42)43-30-11-20(34(45)46)7-8-29(30)40-32(43)12-22-10-26(37)23(13-25(22)36)28-3-2-4-33(41-28)47-17-21-6-5-19(14-39)9-24(21)35/h2-11,13,27,31H,12,15-17H2,1H3,(H,45,46)/t27-,31-/m1/s1
• InChIKey: VBLVLSUWVXSWEZ-DLFZDVPBSA-N
• XLogP: 6.00
• TPSA: 121.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.60
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid (CID 166089380) is 3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid is CC(=O)N1C[C@@H](F)[C@H](n2c(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)nc3ccc(C(=O)O)cc32)C1.

What is the InChIKey of 3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is VBLVLSUWVXSWEZ-DLFZDVPBSA-N. The full InChI is InChI=1S/C34H25F4N5O4/c1-18(44)42-15-27(38)31(16-42)43-30-11-20(34(45)46)7-8-29(30)40-32(43)12-22-10-26(37)23(13-25(22)36)28-3-2-4-33(41-28)47-17-21-6-5-19(14-39)9-24(21)35/h2-11,13,27,31H,12,15-17H2,1H3,(H,45,46)/t27-,31-/m1/s1.

What are the key properties of 3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid?

3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 643.60 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).