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

C32H23F3N4O4 — CID 166089746

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 166089746) has the molecular formula C32H23F3N4O4 and a molecular weight of 584.55 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxolan-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-(oxolan-3-yl)benzimidazole-5-carboxylic acid
• PubChem CID: 166089746
• Molecular Formula: C32H23F3N4O4
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.17
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4CCOC4)cc3F)n2)c(F)c1
• InChI: InChI=1S/C32H23F3N4O4/c33-24-10-18(15-36)4-5-20(24)16-43-31-3-1-2-27(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)22-8-9-42-17-22/h1-7,10-12,14,22H,8-9,13,16-17H2,(H,40,41)
• InChIKey: VEJNWISXBUFGMK-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 110.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxolan-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-(oxolan-3-yl)benzimidazole-5-carboxylic acid (CID 166089746) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxolan-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-(oxolan-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-(oxolan-3-yl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4CCOC4)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-(oxolan-3-yl)benzimidazole-5-carboxylic acid?

The InChIKey is VEJNWISXBUFGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N4O4/c33-24-10-18(15-36)4-5-20(24)16-43-31-3-1-2-27(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)22-8-9-42-17-22/h1-7,10-12,14,22H,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-(oxolan-3-yl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 584.55 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(oxolan-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).