3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid

C33H29N7O2 — CID 67028193

About 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid

3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid (PubChem CID 67028193) has the molecular formula C33H29N7O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
• PubChem CID: 67028193
• Molecular Formula: C33H29N7O2
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.24
• IUPAC Name: 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
• SMILES: O=C(O)c1ccn2c(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)nc2c1
• InChI: InChI=1S/C33H29N7O2/c41-33(42)26-15-19-40-28(20-26)35-29(30(40)24-6-2-1-3-7-24)23-11-9-22(10-12-23)21-39-17-13-25(14-18-39)31-36-32(38-37-31)27-8-4-5-16-34-27/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,42)(H,36,37,38)
• InChIKey: PPTYYCHFWGXFLD-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?

The IUPAC name of 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid (CID 67028193) is 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid.

What is the SMILES notation for 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?

The canonical SMILES for 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid is O=C(O)c1ccn2c(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)nc2c1.

What is the InChIKey of 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?

The InChIKey is PPTYYCHFWGXFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2/c41-33(42)26-15-19-40-28(20-26)35-29(30(40)24-6-2-1-3-7-24)23-11-9-22(10-12-23)21-39-17-13-25(14-18-39)31-36-32(38-37-31)27-8-4-5-16-34-27/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,42)(H,36,37,38).

What are the key properties of 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?

3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid has a molecular weight of 555.64 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 67028193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).