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

C66H46F10N8O6 — CID 157434201

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R)-3,3-difluorocyclopentyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2,2-difluorocyclopentyl)benzimidazole-5-carboxylic acid (PubChem CID 157434201) has the molecular formula C66H46F10N8O6 and a molecular weight of 1237.12 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R)-3,3-difluorocyclopentyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2,2-difluorocyclopentyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R)-3,3-difluorocyclopentyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2,2-difluorocyclopentyl)benzimidazole-5-carboxylic acid
• PubChem CID: 157434201
• Molecular Formula: C66H46F10N8O6
• Molecular Weight: 1237.12 g/mol
• Exact Mass: 1236.34
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R)-3,3-difluorocyclopentyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2,2-difluorocyclopentyl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4CCCC4(F)F)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4CCC(F)(F)C4)cc3F)n2)c(F)c1
• InChI: InChI=1S/2C33H23F5N4O3/c34-23-11-18(16-39)6-7-20(23)17-45-31-5-1-3-26(41-31)22-15-24(35)21(12-25(22)36)14-30-40-27-9-8-19(32(43)44)13-28(27)42(30)29-4-2-10-33(29,37)38;34-24-10-18(16-39)4-5-20(24)17-45-31-3-1-2-27(41-31)23-14-25(35)21(11-26(23)36)13-30-40-28-7-6-19(32(43)44)12-29(28)42(30)22-8-9-33(37,38)15-22/h1,3,5-9,11-13,15,29H,2,4,10,14,17H2,(H,43,44);1-7,10-12,14,22H,8-9,13,15,17H2,(H,43,44)/t;22-/m.1/s1
• InChIKey: BQWZCQJQLKBNMT-VIFRSSAOSA-N
• XLogP: 15.23
• TPSA: 202.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.12
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R)-3,3-difluorocyclopentyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2,2-difluorocyclopentyl)benzimidazole-5-carboxylic acid (CID 157434201) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R)-3,3-difluorocyclopentyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2,2-difluorocyclopentyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R)-3,3-difluorocyclopentyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2,2-difluorocyclopentyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4CCCC4(F)F)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4CCC(F)(F)C4)cc3F)n2)c(F)c1.

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

The InChIKey is BQWZCQJQLKBNMT-VIFRSSAOSA-N. The full InChI is InChI=1S/2C33H23F5N4O3/c34-23-11-18(16-39)6-7-20(23)17-45-31-5-1-3-26(41-31)22-15-24(35)21(12-25(22)36)14-30-40-27-9-8-19(32(43)44)13-28(27)42(30)29-4-2-10-33(29,37)38;34-24-10-18(16-39)4-5-20(24)17-45-31-3-1-2-27(41-31)23-14-25(35)21(11-26(23)36)13-30-40-28-7-6-19(32(43)44)12-29(28)42(30)22-8-9-33(37,38)15-22/h1,3,5-9,11-13,15,29H,2,4,10,14,17H2,(H,43,44);1-7,10-12,14,22H,8-9,13,15,17H2,(H,43,44)/t;22-/m.1/s1.

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R)-3,3-difluorocyclopentyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2,2-difluorocyclopentyl)benzimidazole-5-carboxylic acid has a molecular weight of 1237.12 g/mol, XLogP of 15.23, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R)-3,3-difluorocyclopentyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2,2-difluorocyclopentyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 157434201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).