3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid

C27H22BrN7O3 — CID 19022818

About 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 19022818) has the molecular formula C27H22BrN7O3 and a molecular weight of 572.42 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 19022818
• Molecular Formula: C27H22BrN7O3
• Molecular Weight: 572.42 g/mol
• Exact Mass: 571.10
• IUPAC Name: 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: CCCc1nc2c(C)cc(C(=O)O)nc2n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
• InChI: InChI=1S/C27H22BrN7O3/c1-3-6-21-30-23-14(2)11-19(27(36)37)29-26(23)35(21)13-15-9-10-20-18(12-15)22(28)24(38-20)16-7-4-5-8-17(16)25-31-33-34-32-25/h4-5,7-12H,3,6,13H2,1-2H3,(H,36,37)(H,31,32,33,34)
• InChIKey: QEEHGJCLAKHCOE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 135.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.42
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 19022818) is 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid is CCCc1nc2c(C)cc(C(=O)O)nc2n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1.

What is the InChIKey of 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is QEEHGJCLAKHCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN7O3/c1-3-6-21-30-23-14(2)11-19(27(36)37)29-26(23)35(21)13-15-9-10-20-18(12-15)22(28)24(38-20)16-7-4-5-8-17(16)25-31-33-34-32-25/h4-5,7-12H,3,6,13H2,1-2H3,(H,36,37)(H,31,32,33,34).

What are the key properties of 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid?

3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 572.42 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 19022818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).