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

C32H31ClFN5O3 — CID 155090533

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

2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 155090533) has the molecular formula C32H31ClFN5O3 and a molecular weight of 588.08 g/mol. Its IUPAC name is 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 155090533
• Molecular Formula: C32H31ClFN5O3
• Molecular Weight: 588.08 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4ccc5ccn(Cc6ccc(Cl)cc6F)c5n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C32H31ClFN5O3/c33-24-4-1-23(26(34)16-24)17-38-13-9-21-2-5-27(36-31(21)38)20-7-11-37(12-8-20)19-30-35-28-6-3-22(32(40)41)15-29(28)39(30)18-25-10-14-42-25/h1-6,9,13,15-16,20,25H,7-8,10-12,14,17-19H2,(H,40,41)
• InChIKey: GWRMIJTXNPICMZ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.08
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 155090533) is 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4ccc5ccn(Cc6ccc(Cl)cc6F)c5n4)CC3)n(CC3CCO3)c2c1.

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

The InChIKey is GWRMIJTXNPICMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O3/c33-24-4-1-23(26(34)16-24)17-38-13-9-21-2-5-27(36-31(21)38)20-7-11-37(12-8-20)19-30-35-28-6-3-22(32(40)41)15-29(28)39(30)18-25-10-14-42-25/h1-6,9,13,15-16,20,25H,7-8,10-12,14,17-19H2,(H,40,41).

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

2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 588.08 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155090533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).