4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid

C32H36ClN7O3 — CID 121434858

About 4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid

4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid (PubChem CID 121434858) has the molecular formula C32H36ClN7O3 and a molecular weight of 602.14 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid
• PubChem CID: 121434858
• Molecular Formula: C32H36ClN7O3
• Molecular Weight: 602.14 g/mol
• Exact Mass: 601.26
• IUPAC Name: 4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid
• SMILES: CC1CC(NC(=O)c2ccc(Nc3nc4c(N5CCC(C(=O)O)(c6ccc(Cl)cc6)CC5)cccn4n3)cc2)CCN1C
• InChI: InChI=1S/C32H36ClN7O3/c1-21-20-26(13-17-38(21)2)34-29(41)22-5-11-25(12-6-22)35-31-36-28-27(4-3-16-40(28)37-31)39-18-14-32(15-19-39,30(42)43)23-7-9-24(33)10-8-23/h3-12,16,21,26H,13-15,17-20H2,1-2H3,(H,34,41)(H,35,37)(H,42,43)
• InChIKey: VYFWQQKXSHXRHI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 115.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.14
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid?

The IUPAC name of 4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid (CID 121434858) is 4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid is CC1CC(NC(=O)c2ccc(Nc3nc4c(N5CCC(C(=O)O)(c6ccc(Cl)cc6)CC5)cccn4n3)cc2)CCN1C.

What is the InChIKey of 4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid?

The InChIKey is VYFWQQKXSHXRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN7O3/c1-21-20-26(13-17-38(21)2)34-29(41)22-5-11-25(12-6-22)35-31-36-28-27(4-3-16-40(28)37-31)39-18-14-32(15-19-39,30(42)43)23-7-9-24(33)10-8-23/h3-12,16,21,26H,13-15,17-20H2,1-2H3,(H,34,41)(H,35,37)(H,42,43).

What are the key properties of 4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid?

4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid has a molecular weight of 602.14 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 121434858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).