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

C66H50F6N8O8 — CID 170323185

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1S,2R)-2-methoxycyclobutyl]benzimidazole-5-carboxylic acid (PubChem CID 170323185) has the molecular formula C66H50F6N8O8 and a molecular weight of 1197.16 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1S,2R)-2-methoxycyclobutyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1S,2R)-2-methoxycyclobutyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170323185
• Molecular Formula: C66H50F6N8O8
• Molecular Weight: 1197.16 g/mol
• Exact Mass: 1196.37
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1S,2R)-2-methoxycyclobutyl]benzimidazole-5-carboxylic acid
• SMILES: CO[C@@H]1CC[C@@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.CO[C@@H]1CC[C@@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/2C33H25F3N4O4/c2*1-43-30-10-9-28(30)40-29-13-19(33(41)42)7-8-27(29)38-31(40)14-21-12-25(36)22(15-24(21)35)26-3-2-4-32(39-26)44-17-20-6-5-18(16-37)11-23(20)34/h2*2-8,11-13,15,28,30H,9-10,14,17H2,1H3,(H,41,42)/t2*28-,30+/m00/s1
• InChIKey: LXAKETQSPVTRCZ-IAVSCENMSA-N
• XLogP: 13.21
• TPSA: 220.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.16
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1S,2R)-2-methoxycyclobutyl]benzimidazole-5-carboxylic acid (CID 170323185) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1S,2R)-2-methoxycyclobutyl]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-[(1S,2R)-2-methoxycyclobutyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1S,2R)-2-methoxycyclobutyl]benzimidazole-5-carboxylic acid is CO[C@@H]1CC[C@@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.CO[C@@H]1CC[C@@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.

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

The InChIKey is LXAKETQSPVTRCZ-IAVSCENMSA-N. The full InChI is InChI=1S/2C33H25F3N4O4/c2*1-43-30-10-9-28(30)40-29-13-19(33(41)42)7-8-27(29)38-31(40)14-21-12-25(36)22(15-24(21)35)26-3-2-4-32(39-26)44-17-20-6-5-18(16-37)11-23(20)34/h2*2-8,11-13,15,28,30H,9-10,14,17H2,1H3,(H,41,42)/t2*28-,30+/m00/s1.

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1S,2R)-2-methoxycyclobutyl]benzimidazole-5-carboxylic acid has a molecular weight of 1197.16 g/mol, XLogP of 13.21, 18 rotatable bonds, 2 hydrogen bond donors, and 14 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-[(1S,2R)-2-methoxycyclobutyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170323185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).