2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H29FN6O4 — CID 172514217

About 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 172514217) has the molecular formula C31H29FN6O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 172514217
• Molecular Formula: C31H29FN6O4
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.22
• IUPAC Name: 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cncc(C34CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC3C4)n2)c(F)c1
• InChI: InChI=1S/C31H29FN6O4/c32-24-9-19(12-33)1-2-21(24)18-42-29-14-34-13-27(36-29)31-6-7-37(15-22(31)11-31)17-28-35-25-4-3-20(30(39)40)10-26(25)38(28)16-23-5-8-41-23/h1-4,9-10,13-14,22-23H,5-8,11,15-18H2,(H,39,40)/t22?,23-,31?/m0/s1
• InChIKey: QKYZKEPRQMHGCG-UUFXRHMRSA-N
• XLogP: 4.07
• TPSA: 126.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 172514217) is 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cncc(C34CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC3C4)n2)c(F)c1.

What is the InChIKey of 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is QKYZKEPRQMHGCG-UUFXRHMRSA-N. The full InChI is InChI=1S/C31H29FN6O4/c32-24-9-19(12-33)1-2-21(24)18-42-29-14-34-13-27(36-29)31-6-7-37(15-22(31)11-31)17-28-35-25-4-3-20(30(39)40)10-26(25)38(28)16-23-5-8-41-23/h1-4,9-10,13-14,22-23H,5-8,11,15-18H2,(H,39,40)/t22?,23-,31?/m0/s1.

What are the key properties of 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 568.61 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 172514217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).