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

C32H34N6O4 — CID 167020688

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

2-[[4-[6-[(1-methylindazol-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 167020688) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[[4-[6-[(1-methylindazol-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(1-methylindazol-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 167020688
• Molecular Formula: C32H34N6O4
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.26
• IUPAC Name: 2-[[4-[6-[(1-methylindazol-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: Cn1ncc2cc(COc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)CC4)n3)ccc21
• InChI: InChI=1S/C32H34N6O4/c1-36-28-8-5-21(15-24(28)17-33-36)20-42-31-4-2-3-26(35-31)22-9-12-37(13-10-22)19-30-34-27-7-6-23(32(39)40)16-29(27)38(30)18-25-11-14-41-25/h2-8,15-17,22,25H,9-14,18-20H2,1H3,(H,39,40)
• InChIKey: PEPGVBBCDVWECO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 107.53 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	566.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(1-methylindazol-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 167020688) is 2-[[4-[6-[(1-methylindazol-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-[(1-methylindazol-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(1-methylindazol-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cn1ncc2cc(COc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)CC4)n3)ccc21.

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

The InChIKey is PEPGVBBCDVWECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4/c1-36-28-8-5-21(15-24(28)17-33-36)20-42-31-4-2-3-26(35-31)22-9-12-37(13-10-22)19-30-34-27-7-6-23(32(39)40)16-29(27)38(30)18-25-11-14-41-25/h2-8,15-17,22,25H,9-14,18-20H2,1H3,(H,39,40).

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

2-[[4-[6-[(1-methylindazol-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 566.66 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(1-methylindazol-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167020688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).