2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C132H95F18N15O16 — CID 158064819

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 158064819) has the molecular formula C132H95F18N15O16 and a molecular weight of 2489.26 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 158064819
• Molecular Formula: C132H95F18N15O16
• Molecular Weight: 2489.26 g/mol
• Exact Mass: 2487.68
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CCOCC(F)(F)F)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CCOCC(F)F)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CCOc4ccccc4)cc3F)n2)c(F)c1.O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C36H25F3N4O4.C32H22F6N4O4.C32H23F5N4O4.C32H25F4N3O4/c37-28-15-22(20-40)9-10-24(28)21-47-35-8-4-7-31(42-35)27-19-29(38)25(16-30(27)39)18-34-41-32-12-11-23(36(44)45)17-33(32)43(34)13-14-46-26-5-2-1-3-6-26;33-23-10-18(15-39)4-5-20(23)16-46-30-3-1-2-26(41-30)22-14-24(34)21(11-25(22)35)13-29-40-27-7-6-19(31(43)44)12-28(27)42(29)8-9-45-17-32(36,37)38;33-23-10-18(15-38)4-5-20(23)16-45-31-3-1-2-26(40-31)22-14-24(34)21(11-25(22)35)13-30-39-27-7-6-19(32(42)43)12-28(27)41(30)8-9-44-17-29(36)37;33-24-12-19(26-2-1-3-30(38-26)43-17-22-7-6-20(31(35)36)13-25(22)34)5-4-18(24)15-29-37-27-9-8-21(32(40)41)14-28(27)39(29)16-23-10-11-42-23/h1-12,15-17,19H,13-14,18,21H2,(H,44,45);1-7,10-12,14H,8-9,13,16-17H2,(H,43,44);1-7,10-12,14,29H,8-9,13,16-17H2,(H,42,43);1-9,12-14,23,31H,10-11,15-17H2,(H,40,41)/t;;;23-/m...0/s1
• InChIKey: FLCCUGMVQLYQMX-OITUBAQZSA-N
• XLogP: 27.68
• TPSA: 417.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 44
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2489.26
LogP ≤ 5	27.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 158064819) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]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-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CCOCC(F)(F)F)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CCOCC(F)F)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CCOc4ccccc4)cc3F)n2)c(F)c1.O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is FLCCUGMVQLYQMX-OITUBAQZSA-N. The full InChI is InChI=1S/C36H25F3N4O4.C32H22F6N4O4.C32H23F5N4O4.C32H25F4N3O4/c37-28-15-22(20-40)9-10-24(28)21-47-35-8-4-7-31(42-35)27-19-29(38)25(16-30(27)39)18-34-41-32-12-11-23(36(44)45)17-33(32)43(34)13-14-46-26-5-2-1-3-6-26;33-23-10-18(15-39)4-5-20(23)16-46-30-3-1-2-26(41-30)22-14-24(34)21(11-25(22)35)13-29-40-27-7-6-19(31(43)44)12-28(27)42(29)8-9-45-17-32(36,37)38;33-23-10-18(15-38)4-5-20(23)16-45-31-3-1-2-26(40-31)22-14-24(34)21(11-25(22)35)13-30-39-27-7-6-19(32(42)43)12-28(27)41(30)8-9-44-17-29(36)37;33-24-12-19(26-2-1-3-30(38-26)43-17-22-7-6-20(31(35)36)13-25(22)34)5-4-18(24)15-29-37-27-9-8-21(32(40)41)14-28(27)39(29)16-23-10-11-42-23/h1-12,15-17,19H,13-14,18,21H2,(H,44,45);1-7,10-12,14H,8-9,13,16-17H2,(H,43,44);1-7,10-12,14,29H,8-9,13,16-17H2,(H,42,43);1-9,12-14,23,31H,10-11,15-17H2,(H,40,41)/t;;;23-/m...0/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 2489.26 g/mol, XLogP of 27.68, 44 rotatable bonds, 4 hydrogen bond donors, and 27 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-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158064819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).