4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide

C20H26ClN7O3 — CID 87452519

About 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide

4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide (PubChem CID 87452519) has the molecular formula C20H26ClN7O3 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide
• PubChem CID: 87452519
• Molecular Formula: C20H26ClN7O3
• Molecular Weight: 447.93 g/mol
• Exact Mass: 447.18
• IUPAC Name: 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide
• SMILES: Cc1c(C2=CCN(C(=O)O)CC2)nnn1-c1cccnc1Cl.NC(=O)N1CCCCC1
• InChI: InChI=1S/C14H14ClN5O2.C6H12N2O/c1-9-12(10-4-7-19(8-5-10)14(21)22)17-18-20(9)11-3-2-6-16-13(11)15;7-6(9)8-4-2-1-3-5-8/h2-4,6H,5,7-8H2,1H3,(H,21,22);1-5H2,(H2,7,9)
• InChIKey: BIXGKFXYZBRBBA-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.93
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide?

The IUPAC name of 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide (CID 87452519) is 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide.

What is the SMILES notation for 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide?

The canonical SMILES for 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide is Cc1c(C2=CCN(C(=O)O)CC2)nnn1-c1cccnc1Cl.NC(=O)N1CCCCC1.

What is the InChIKey of 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide?

The InChIKey is BIXGKFXYZBRBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O2.C6H12N2O/c1-9-12(10-4-7-19(8-5-10)14(21)22)17-18-20(9)11-3-2-6-16-13(11)15;7-6(9)8-4-2-1-3-5-8/h2-4,6H,5,7-8H2,1H3,(H,21,22);1-5H2,(H2,7,9).

What are the key properties of 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide?

4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide has a molecular weight of 447.93 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide is sourced from PubChem (CID 87452519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).