2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H30FN7O3 — CID 162737744

About 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 162737744) has the molecular formula C32H30FN7O3 and a molecular weight of 579.64 g/mol. Its IUPAC name is 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 162737744
• Molecular Formula: C32H30FN7O3
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.24
• IUPAC Name: 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(Cn2ccc3ccc(N4CCN(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)CC4)nc32)c(F)c1
• InChI: InChI=1S/C32H30FN7O3/c33-26-15-21(17-34)1-2-24(26)18-39-9-7-22-4-6-29(36-31(22)39)38-12-10-37(11-13-38)20-30-35-27-5-3-23(32(41)42)16-28(27)40(30)19-25-8-14-43-25/h1-7,9,15-16,25H,8,10-14,18-20H2,(H,41,42)
• InChIKey: ZKAIPJCGMPAAPJ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 112.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 162737744) is 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(Cn2ccc3ccc(N4CCN(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)CC4)nc32)c(F)c1.

What is the InChIKey of 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is ZKAIPJCGMPAAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O3/c33-26-15-21(17-34)1-2-24(26)18-39-9-7-22-4-6-29(36-31(22)39)38-12-10-37(11-13-38)20-30-35-27-5-3-23(32(41)42)16-28(27)40(30)19-25-8-14-43-25/h1-7,9,15-16,25H,8,10-14,18-20H2,(H,41,42).

What are the key properties of 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 579.64 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).