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

C29H24F6N6O — CID 118494438

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

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide (PubChem CID 118494438) has the molecular formula C29H24F6N6O and a molecular weight of 586.54 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide
• PubChem CID: 118494438
• Molecular Formula: C29H24F6N6O
• Molecular Weight: 586.54 g/mol
• Exact Mass: 586.19
• IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(F)(F)F)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C29H24F6N6O/c1-19-4-5-21(15-20(19)7-9-24-17-36-26-3-2-10-37-41(24)26)27(42)38-23-8-6-22(25(16-23)28(30,31)32)18-39-11-13-40(14-12-39)29(33,34)35/h2-6,8,10,15-17H,11-14,18H2,1H3,(H,38,42)
• InChIKey: VLJGXMJUKXCGIO-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.54
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide (CID 118494438) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide.

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

The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(F)(F)F)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

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

The InChIKey is VLJGXMJUKXCGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N6O/c1-19-4-5-21(15-20(19)7-9-24-17-36-26-3-2-10-37-41(24)26)27(42)38-23-8-6-22(25(16-23)28(30,31)32)18-39-11-13-40(14-12-39)29(33,34)35/h2-6,8,10,15-17H,11-14,18H2,1H3,(H,38,42).

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

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide has a molecular weight of 586.54 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 118494438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).