7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H27ClFN5O4 — CID 168935474

About 7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 168935474) has the molecular formula C31H27ClFN5O4 and a molecular weight of 588.04 g/mol. Its IUPAC name is 7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 168935474
• Molecular Formula: C31H27ClFN5O4
• Molecular Weight: 588.04 g/mol
• Exact Mass: 587.17
• IUPAC Name: 7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(C3C4CN(Cc5nc6c(Cl)cc(C(=O)O)cc6n5C[C@@H]5CCO5)CC43)n2)c(F)c1
• InChI: InChI=1S/C31H27ClFN5O4/c32-23-9-19(31(39)40)10-26-30(23)36-27(38(26)12-20-6-7-41-20)15-37-13-21-22(14-37)29(21)25-2-1-3-28(35-25)42-16-18-5-4-17(11-34)8-24(18)33/h1-5,8-10,20-22,29H,6-7,12-16H2,(H,39,40)/t20-,21?,22?,29?/m0/s1
• InChIKey: YISRUNSPXOCIGT-GVVZFPJMSA-N
• XLogP: 5.01
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.04
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 168935474) is 7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(C3C4CN(Cc5nc6c(Cl)cc(C(=O)O)cc6n5C[C@@H]5CCO5)CC43)n2)c(F)c1.

What is the InChIKey of 7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is YISRUNSPXOCIGT-GVVZFPJMSA-N. The full InChI is InChI=1S/C31H27ClFN5O4/c32-23-9-19(31(39)40)10-26-30(23)36-27(38(26)12-20-6-7-41-20)15-37-13-21-22(14-37)29(21)25-2-1-3-28(35-25)42-16-18-5-4-17(11-34)8-24(18)33/h1-5,8-10,20-22,29H,6-7,12-16H2,(H,39,40)/t20-,21?,22?,29?/m0/s1.

What are the key properties of 7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 588.04 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 168935474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).