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

C31H32F3N7OS — CID 154693364

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

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-methylsulfanylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 154693364) has the molecular formula C31H32F3N7OS and a molecular weight of 607.71 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-methylsulfanylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-methylsulfanylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 154693364
• Molecular Formula: C31H32F3N7OS
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.23
• IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-methylsulfanylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CSN1CCN(CCNCc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H32F3N7OS/c1-22-5-6-24(18-23(22)8-10-27-21-36-29-4-3-11-37-41(27)29)30(42)38-26-9-7-25(28(19-26)31(32,33)34)20-35-12-13-39-14-16-40(43-2)17-15-39/h3-7,9,11,18-19,21,35H,12-17,20H2,1-2H3,(H,38,42)
• InChIKey: RLUYPBVJJKLKNJ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 77.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-[4-[[2-(4-methylsulfanylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-methylsulfanylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 154693364) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-methylsulfanylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-methylsulfanylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide is CSN1CCN(CCNCc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is RLUYPBVJJKLKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7OS/c1-22-5-6-24(18-23(22)8-10-27-21-36-29-4-3-11-37-41(27)29)30(42)38-26-9-7-25(28(19-26)31(32,33)34)20-35-12-13-39-14-16-40(43-2)17-15-39/h3-7,9,11,18-19,21,35H,12-17,20H2,1-2H3,(H,38,42).

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

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-methylsulfanylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 607.71 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-methylsulfanylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 154693364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).