2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid

C68H46F10N8O8 — CID 170323083

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid (PubChem CID 170323083) has the molecular formula C68H46F10N8O8 and a molecular weight of 1293.14 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid
• PubChem CID: 170323083
• Molecular Formula: C68H46F10N8O8
• Molecular Weight: 1293.14 g/mol
• Exact Mass: 1292.33
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2nc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C4COCC45CC5)cc3F)ccc2F)c(F)c1.N#Cc1ccc(COc2nc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C4COCC45CC5)cc3F)ccc2F)c(F)c1
• InChI: InChI=1S/2C34H23F5N4O4/c2*35-22-3-4-27(41-32(22)47-14-18-2-1-17(13-40)7-23(18)36)21-12-24(37)19(8-25(21)38)11-30-42-31-26(39)9-20(33(44)45)10-28(31)43(30)29-15-46-16-34(29)5-6-34/h2*1-4,7-10,12,29H,5-6,11,14-16H2,(H,44,45)
• InChIKey: NIYIDCSDUDXAFU-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 220.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.14
LogP ≤ 5	13.77
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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid (CID 170323083) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2nc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C4COCC45CC5)cc3F)ccc2F)c(F)c1.N#Cc1ccc(COc2nc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C4COCC45CC5)cc3F)ccc2F)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid?

The InChIKey is NIYIDCSDUDXAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H23F5N4O4/c2*35-22-3-4-27(41-32(22)47-14-18-2-1-17(13-40)7-23(18)36)21-12-24(37)19(8-25(21)38)11-30-42-31-26(39)9-20(33(44)45)10-28(31)43(30)29-15-46-16-34(29)5-6-34/h2*1-4,7-10,12,29H,5-6,11,14-16H2,(H,44,45).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid has a molecular weight of 1293.14 g/mol, XLogP of 13.77, 16 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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170323083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).