2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C31H28ClFN6O4 — CID 155090420

About 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 155090420) has the molecular formula C31H28ClFN6O4 and a molecular weight of 603.05 g/mol. Its IUPAC name is 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 155090420
• Molecular Formula: C31H28ClFN6O4
• Molecular Weight: 603.05 g/mol
• Exact Mass: 602.18
• IUPAC Name: 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CC=C(c4cc5[nH]cnc5c(OCc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C31H28ClFN6O4/c32-21-3-1-20(23(33)12-21)16-43-30-29-26(34-17-35-29)13-25(37-30)18-5-8-38(9-6-18)15-28-36-24-4-2-19(31(40)41)11-27(24)39(28)14-22-7-10-42-22/h1-5,11-13,17,22H,6-10,14-16H2,(H,34,35)(H,40,41)
• InChIKey: FYTIMAWSMMBRFC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 118.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.05
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 155090420) is 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4cc5[nH]cnc5c(OCc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is FYTIMAWSMMBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O4/c32-21-3-1-20(23(33)12-21)16-43-30-29-26(34-17-35-29)13-25(37-30)18-5-8-38(9-6-18)15-28-36-24-4-2-19(31(40)41)11-27(24)39(28)14-22-7-10-42-22/h1-5,11-13,17,22H,6-10,14-16H2,(H,34,35)(H,40,41).

What are the key properties of 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 603.05 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155090420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).