2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid

C35H30F3N3O4 — CID 156731046

About 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 156731046) has the molecular formula C35H30F3N3O4 and a molecular weight of 613.64 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 156731046
• Molecular Formula: C35H30F3N3O4
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.22
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CC5(COC5)C4)cc3F)n2)c(F)c1
• InChI: InChI=1S/C35H30F3N3O4/c1-20-5-6-23(26(36)9-20)17-45-33-4-2-3-29(40-33)25-13-27(37)24(10-28(25)38)12-32-39-30-8-7-22(34(42)43)11-31(30)41(32)16-21-14-35(15-21)18-44-19-35/h2-11,13,21H,12,14-19H2,1H3,(H,42,43)
• InChIKey: PNYSAFFBRUCHEN-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid (CID 156731046) is 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid is Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CC5(COC5)C4)cc3F)n2)c(F)c1.

What is the InChIKey of 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is PNYSAFFBRUCHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N3O4/c1-20-5-6-23(26(36)9-20)17-45-33-4-2-3-29(40-33)25-13-27(37)24(10-28(25)38)12-32-39-30-8-7-22(34(42)43)11-31(30)41(32)16-21-14-35(15-21)18-44-19-35/h2-11,13,21H,12,14-19H2,1H3,(H,42,43).

What are the key properties of 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 613.64 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).