2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid

C34H25F3N4O4 — CID 166089332

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089332) has the molecular formula C34H25F3N4O4 and a molecular weight of 610.59 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089332
• Molecular Formula: C34H25F3N4O4
• Molecular Weight: 610.59 g/mol
• Exact Mass: 610.18
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@H]4C[C@H]5CO[C@@H]4C5)cc3F)n2)c(F)c1
• InChI: InChI=1S/C34H25F3N4O4/c35-24-8-18(15-38)4-5-21(24)17-45-33-3-1-2-27(40-33)23-14-25(36)22(11-26(23)37)13-32-39-28-7-6-20(34(42)43)12-29(28)41(32)30-9-19-10-31(30)44-16-19/h1-8,11-12,14,19,30-31H,9-10,13,16-17H2,(H,42,43)/t19-,30+,31-/m1/s1
• InChIKey: RDSCCDQHRORYEY-MUMCFHHVSA-N
• XLogP: 6.61
• TPSA: 110.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	6.61
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-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid (CID 166089332) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-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-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@H]4C[C@H]5CO[C@@H]4C5)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-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid?

The InChIKey is RDSCCDQHRORYEY-MUMCFHHVSA-N. The full InChI is InChI=1S/C34H25F3N4O4/c35-24-8-18(15-38)4-5-21(24)17-45-33-3-1-2-27(40-33)23-14-25(36)22(11-26(23)37)13-32-39-28-7-6-20(34(42)43)12-29(28)41(32)30-9-19-10-31(30)44-16-19/h1-8,11-12,14,19,30-31H,9-10,13,16-17H2,(H,42,43)/t19-,30+,31-/m1/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 610.59 g/mol, XLogP of 6.61, 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-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).