2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

C35H29F3N4O4 — CID 166089536

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089536) has the molecular formula C35H29F3N4O4 and a molecular weight of 626.64 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089536
• Molecular Formula: C35H29F3N4O4
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.21
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: Cc1cc(Cc2nc3ccc(C(=O)O)cc3n2[C@@H]2COCC2(C)C)c(F)cc1-c1ccc(F)c(OCc2ccc(C#N)cc2F)n1
• InChI: InChI=1S/C35H29F3N4O4/c1-19-10-23(13-32-40-29-8-6-21(34(43)44)12-30(29)42(32)31-17-45-18-35(31,2)3)27(38)14-24(19)28-9-7-25(36)33(41-28)46-16-22-5-4-20(15-39)11-26(22)37/h4-12,14,31H,13,16-18H2,1-3H3,(H,43,44)/t31-/m1/s1
• InChIKey: RUOONDCKBWLIAK-WJOKGBTCSA-N
• XLogP: 7.16
• TPSA: 110.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	7.16
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]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166089536) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is Cc1cc(Cc2nc3ccc(C(=O)O)cc3n2[C@@H]2COCC2(C)C)c(F)cc1-c1ccc(F)c(OCc2ccc(C#N)cc2F)n1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The InChIKey is RUOONDCKBWLIAK-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H29F3N4O4/c1-19-10-23(13-32-40-29-8-6-21(34(43)44)12-30(29)42(32)31-17-45-18-35(31,2)3)27(38)14-24(19)28-9-7-25(36)33(41-28)46-16-22-5-4-20(15-39)11-26(22)37/h4-12,14,31H,13,16-18H2,1-3H3,(H,43,44)/t31-/m1/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 626.64 g/mol, XLogP of 7.16, 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]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).