4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C28H24ClF3N6O — CID 46839314

About 4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 46839314) has the molecular formula C28H24ClF3N6O and a molecular weight of 552.99 g/mol. Its IUPAC name is 4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 46839314
• Molecular Formula: C28H24ClF3N6O
• Molecular Weight: 552.99 g/mol
• Exact Mass: 552.17
• IUPAC Name: 4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H24ClF3N6O/c1-36-11-13-37(14-12-36)18-21-4-7-22(16-24(21)28(30,31)32)35-27(39)20-6-9-25(29)19(15-20)5-8-23-17-33-26-3-2-10-34-38(23)26/h2-4,6-7,9-10,15-17H,11-14,18H2,1H3,(H,35,39)
• InChIKey: ZNQLSUZFPDXXAK-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.99
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 46839314) is 4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is ZNQLSUZFPDXXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O/c1-36-11-13-37(14-12-36)18-21-4-7-22(16-24(21)28(30,31)32)35-27(39)20-6-9-25(29)19(15-20)5-8-23-17-33-26-3-2-10-34-38(23)26/h2-4,6-7,9-10,15-17H,11-14,18H2,1H3,(H,35,39).

What are the key properties of 4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 552.99 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 46839314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).