3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

C32H27N5O3 — CID 23936532

About 3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23936532) has the molecular formula C32H27N5O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is 3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
• PubChem CID: 23936532
• Molecular Formula: C32H27N5O3
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.21
• IUPAC Name: 3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)NC(=O)c2ccn3c(NCc4ccccc4)c(-c4ccc(C#N)cc4)nc3c2)cc1
• InChI: InChI=1S/C32H27N5O3/c1-21-7-11-24(12-8-21)27(18-29(38)39)35-32(40)26-15-16-37-28(17-26)36-30(25-13-9-22(19-33)10-14-25)31(37)34-20-23-5-3-2-4-6-23/h2-17,27,34H,18,20H2,1H3,(H,35,40)(H,38,39)
• InChIKey: USMNCMDNETZRQJ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 119.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?

The IUPAC name of 3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23936532) is 3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2ccn3c(NCc4ccccc4)c(-c4ccc(C#N)cc4)nc3c2)cc1.

What is the InChIKey of 3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?

The InChIKey is USMNCMDNETZRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3/c1-21-7-11-24(12-8-21)27(18-29(38)39)35-32(40)26-15-16-37-28(17-26)36-30(25-13-9-22(19-33)10-14-25)31(37)34-20-23-5-3-2-4-6-23/h2-17,27,34H,18,20H2,1H3,(H,35,40)(H,38,39).

What are the key properties of 3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?

3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 529.60 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23936532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).