2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid

C32H28N4O3 — CID 142633699

About 2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid

2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid (PubChem CID 142633699) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid
• PubChem CID: 142633699
• Molecular Formula: C32H28N4O3
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.22
• IUPAC Name: 2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid
• SMILES: CCCCc1nc2cc(-c3ccccn3)c(C)nc2n1Cc1ccc2oc(-c3ccccc3C(=O)O)cc2c1
• InChI: InChI=1S/C32H28N4O3/c1-3-4-12-30-35-27-18-25(26-11-7-8-15-33-26)20(2)34-31(27)36(30)19-21-13-14-28-22(16-21)17-29(39-28)23-9-5-6-10-24(23)32(37)38/h5-11,13-18H,3-4,12,19H2,1-2H3,(H,37,38)
• InChIKey: BYZJJLBSJLEXKY-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 94.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid?

The IUPAC name of 2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid (CID 142633699) is 2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid.

What is the SMILES notation for 2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid is CCCCc1nc2cc(-c3ccccn3)c(C)nc2n1Cc1ccc2oc(-c3ccccc3C(=O)O)cc2c1.

What is the InChIKey of 2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid?

The InChIKey is BYZJJLBSJLEXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-3-4-12-30-35-27-18-25(26-11-7-8-15-33-26)20(2)34-31(27)36(30)19-21-13-14-28-22(16-21)17-29(39-28)23-9-5-6-10-24(23)32(37)38/h5-11,13-18H,3-4,12,19H2,1-2H3,(H,37,38).

What are the key properties of 2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid?

2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid has a molecular weight of 516.60 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid is sourced from PubChem (CID 142633699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).