1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

C23H22ClN7O — CID 50783145

About 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 50783145) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 50783145
• Molecular Formula: C23H22ClN7O
• Molecular Weight: 447.93 g/mol
• Exact Mass: 447.16
• IUPAC Name: 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• SMILES: O=C(NCc1ccccn1)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1
• InChI: InChI=1S/C23H22ClN7O/c24-18-6-4-16(5-7-18)22-28-27-20-8-9-21(29-31(20)22)30-13-10-17(11-14-30)23(32)26-15-19-3-1-2-12-25-19/h1-9,12,17H,10-11,13-15H2,(H,26,32)
• InChIKey: BOEPKLDYOAEQAK-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.93
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (CID 50783145) is 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is O=C(NCc1ccccn1)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1.

What is the InChIKey of 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?

The InChIKey is BOEPKLDYOAEQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O/c24-18-6-4-16(5-7-18)22-28-27-20-8-9-21(29-31(20)22)30-13-10-17(11-14-30)23(32)26-15-19-3-1-2-12-25-19/h1-9,12,17H,10-11,13-15H2,(H,26,32).

What are the key properties of 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?

1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 447.93 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 50783145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).