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

C32H31F3N6O2 — CID 126550921

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

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 126550921) has the molecular formula C32H31F3N6O2 and a molecular weight of 588.63 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 126550921
• Molecular Formula: C32H31F3N6O2
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.25
• IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CC(=O)CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H31F3N6O2/c1-22-5-6-25(18-24(22)8-10-28-20-36-30-4-3-12-37-41(28)30)31(43)38-27-9-7-26(29(19-27)32(33,34)35)21-40-16-14-39(15-17-40)13-11-23(2)42/h3-7,9,12,18-20H,11,13-17,21H2,1-2H3,(H,38,43)
• InChIKey: DJWYZFWATIRLPZ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 82.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 126550921) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide is CC(=O)CCN1CCN(Cc2ccc(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-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is DJWYZFWATIRLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2/c1-22-5-6-25(18-24(22)8-10-28-20-36-30-4-3-12-37-41(28)30)31(43)38-27-9-7-26(29(19-27)32(33,34)35)21-40-16-14-39(15-17-40)13-11-23(2)42/h3-7,9,12,18-20H,11,13-17,21H2,1-2H3,(H,38,43).

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

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 588.63 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 126550921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).