3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid

C32H26F3N3O3 — CID 156731404

About 3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid

3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 156731404) has the molecular formula C32H26F3N3O3 and a molecular weight of 557.57 g/mol. Its IUPAC name is 3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 156731404
• Molecular Formula: C32H26F3N3O3
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.19
• IUPAC Name: 3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4CCC4)cc3F)n2)c(F)c1
• InChI: InChI=1S/C32H26F3N3O3/c1-18-8-9-20(24(33)12-18)17-41-31-7-3-6-27(37-31)23-16-25(34)21(13-26(23)35)15-30-36-28-11-10-19(32(39)40)14-29(28)38(30)22-4-2-5-22/h3,6-14,16,22H,2,4-5,15,17H2,1H3,(H,39,40)
• InChIKey: WASVRRWEIGKJHS-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid (CID 156731404) is 3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid is Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4CCC4)cc3F)n2)c(F)c1.

What is the InChIKey of 3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is WASVRRWEIGKJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O3/c1-18-8-9-20(24(33)12-18)17-41-31-7-3-6-27(37-31)23-16-25(34)21(13-26(23)35)15-30-36-28-11-10-19(32(39)40)14-29(28)38(30)22-4-2-5-22/h3,6-14,16,22H,2,4-5,15,17H2,1H3,(H,39,40).

What are the key properties of 3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 557.57 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).