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

C64H50F6N8O10S2 — CID 170323127

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(1,1-dihydroxythiolan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 170323127) has the molecular formula C64H50F6N8O10S2 and a molecular weight of 1269.27 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(1,1-dihydroxythiolan-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(1,1-dihydroxythiolan-3-yl)benzimidazole-5-carboxylic acid
• PubChem CID: 170323127
• Molecular Formula: C64H50F6N8O10S2
• Molecular Weight: 1269.27 g/mol
• Exact Mass: 1268.30
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(1,1-dihydroxythiolan-3-yl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4CCS(O)(O)C4)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4CCS(O)(O)C4)cc3F)n2)c(F)c1
• InChI: InChI=1S/2C32H25F3N4O5S/c2*33-24-10-18(15-36)4-5-20(24)16-44-31-3-1-2-27(38-31)23-14-25(34)21(11-26(23)35)13-30-37-28-7-6-19(32(40)41)12-29(28)39(30)22-8-9-45(42,43)17-22/h2*1-7,10-12,14,22,42-43H,8-9,13,16-17H2,(H,40,41)
• InChIKey: JFLGEEZBQNQIKS-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 282.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1269.27
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(1,1-dihydroxythiolan-3-yl)benzimidazole-5-carboxylic acid (CID 170323127) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(1,1-dihydroxythiolan-3-yl)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-(1,1-dihydroxythiolan-3-yl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(1,1-dihydroxythiolan-3-yl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4CCS(O)(O)C4)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4CCS(O)(O)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-(1,1-dihydroxythiolan-3-yl)benzimidazole-5-carboxylic acid?

The InChIKey is JFLGEEZBQNQIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H25F3N4O5S/c2*33-24-10-18(15-36)4-5-20(24)16-44-31-3-1-2-27(38-31)23-14-25(34)21(11-26(23)35)13-30-37-28-7-6-19(32(40)41)12-29(28)39(30)22-8-9-45(42,43)17-22/h2*1-7,10-12,14,22,42-43H,8-9,13,16-17H2,(H,40,41).

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(1,1-dihydroxythiolan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 1269.27 g/mol, XLogP of 13.90, 16 rotatable bonds, 6 hydrogen bond donors, and 16 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-(1,1-dihydroxythiolan-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170323127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).