3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C₂₉H₂₆ClF₃N₆O — CID 177380162

About 3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 177380162) has the molecular formula C₂₉H₂₆ClF₃N₆O and a molecular weight of 567.02 g/mol. Its IUPAC name is 3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 177380162
• Molecular Formula: C₂₉H₂₆ClF₃N₆O
• Molecular Weight: 567.02 g/mol
• Exact Mass: 566.18
• IUPAC Name: 3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(Cl)nn12
• InChI: InChI=1S/C29H26ClF3N6O/c1-19-3-4-22(15-21(19)5-6-25-17-34-27-8-7-26(30)36-39(25)27)28(40)35-24-14-20(13-23(16-24)29(31,32)33)18-38-11-9-37(2)10-12-38/h3-4,7-8,13-17H,9-12,18H2,1-2H3,(H,35,40)
• InChIKey: OFWHTZCREORPEM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.02
LogP ≤ 5	5.11
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 3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 177380162) is 3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(Cl)nn12.

What is the InChIKey of 3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is OFWHTZCREORPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N6O/c1-19-3-4-22(15-21(19)5-6-25-17-34-27-8-7-26(30)36-39(25)27)28(40)35-24-14-20(13-23(16-24)29(31,32)33)18-38-11-9-37(2)10-12-38/h3-4,7-8,13-17H,9-12,18H2,1-2H3,(H,35,40).

What are the key properties of 3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?

3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 567.02 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 177380162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177380162 — identifiers, structure, computed properties (public domain)

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