2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C31H31ClN6O4 — CID 175576440

About 2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175576440) has the molecular formula C31H31ClN6O4 and a molecular weight of 587.08 g/mol. Its IUPAC name is 2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175576440
• Molecular Formula: C31H31ClN6O4
• Molecular Weight: 587.08 g/mol
• Exact Mass: 586.21
• IUPAC Name: 2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccn6ncc(Cl)c6c5)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C31H31ClN6O4/c32-24-16-33-38-12-6-20(14-27(24)38)19-42-30-3-1-2-25(35-30)21-7-10-36(11-8-21)18-29-34-26-5-4-22(31(39)40)15-28(26)37(29)17-23-9-13-41-23/h1-6,12,14-16,21,23H,7-11,13,17-19H2,(H,39,40)
• InChIKey: HZJRGDHQMBDVHW-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 107.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.08
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175576440) is 2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccn6ncc(Cl)c6c5)n4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is HZJRGDHQMBDVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O4/c32-24-16-33-38-12-6-20(14-27(24)38)19-42-30-3-1-2-25(35-30)21-7-10-36(11-8-21)18-29-34-26-5-4-22(31(39)40)15-28(26)37(29)17-23-9-13-41-23/h1-6,12,14-16,21,23H,7-11,13,17-19H2,(H,39,40).

What are the key properties of 2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 587.08 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175576440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).