5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide

C23H16N8O — CID 165051943

About 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide

5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide (PubChem CID 165051943) has the molecular formula C23H16N8O and a molecular weight of 420.44 g/mol. Its IUPAC name is 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide
• PubChem CID: 165051943
• Molecular Formula: C23H16N8O
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.14
• IUPAC Name: 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2cncc(C#Cc3cnc4cccnn34)c2)cc(-n2ccnn2)c1
• InChI: InChI=1S/C23H16N8O/c1-16-9-19(12-21(10-16)30-8-7-26-29-30)28-23(32)18-11-17(13-24-14-18)4-5-20-15-25-22-3-2-6-27-31(20)22/h2-3,6-15H,1H3,(H,28,32)
• InChIKey: LKSNGMJOHALCJB-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 102.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.44
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide (CID 165051943) is 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide is Cc1cc(NC(=O)c2cncc(C#Cc3cnc4cccnn34)c2)cc(-n2ccnn2)c1.

What is the InChIKey of 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide?

The InChIKey is LKSNGMJOHALCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N8O/c1-16-9-19(12-21(10-16)30-8-7-26-29-30)28-23(32)18-11-17(13-24-14-18)4-5-20-15-25-22-3-2-6-27-31(20)22/h2-3,6-15H,1H3,(H,28,32).

What are the key properties of 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide?

5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-5-(triazol-1-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 165051943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).