5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C23H15F3N8O — CID 146476014

About 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 146476014) has the molecular formula C23H15F3N8O and a molecular weight of 476.42 g/mol. Its IUPAC name is 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 146476014
• Molecular Formula: C23H15F3N8O
• Molecular Weight: 476.42 g/mol
• Exact Mass: 476.13
• IUPAC Name: 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: [H]/N=C/C=N\Nc1cc(NC(=O)c2cncc(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H15F3N8O/c24-23(25,26)17-9-18(11-19(10-17)33-30-7-5-27)32-22(35)16-8-15(12-28-13-16)3-4-20-14-29-21-2-1-6-31-34(20)21/h1-2,5-14,27,33H,(H,32,35)/b27-5+,30-7-
• InChIKey: QPQXKVJJNLPIAH-SOFHZBEGSA-N
• XLogP: 3.84
• TPSA: 120.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.42
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 146476014) is 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is [H]/N=C/C=N\Nc1cc(NC(=O)c2cncc(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is QPQXKVJJNLPIAH-SOFHZBEGSA-N. The full InChI is InChI=1S/C23H15F3N8O/c24-23(25,26)17-9-18(11-19(10-17)33-30-7-5-27)32-22(35)16-8-15(12-28-13-16)3-4-20-14-29-21-2-1-6-31-34(20)21/h1-2,5-14,27,33H,(H,32,35)/b27-5+,30-7-.

What are the key properties of 5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 476.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 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-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 146476014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).