N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

C35H39F3N6O — CID 70819432

About N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 70819432) has the molecular formula C35H39F3N6O and a molecular weight of 616.73 g/mol. Its IUPAC name is N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 70819432
• Molecular Formula: C35H39F3N6O
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.31
• IUPAC Name: N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• SMILES: CCC1(CC)CNCCN1C(C)(CC)c1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C35H39F3N6O/c1-6-33(5,43-19-18-39-23-34(43,7-2)8-3)29-16-14-27(21-30(29)35(36,37)38)42-32(45)26-12-11-24(4)25(20-26)13-15-28-22-40-31-10-9-17-41-44(28)31/h9-12,14,16-17,20-22,39H,6-8,18-19,23H2,1-5H3,(H,42,45)
• InChIKey: AMANTIMKDTXZQR-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
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 N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 70819432) is N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

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

The canonical SMILES for N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is CCC1(CC)CNCCN1C(C)(CC)c1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F.

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

The InChIKey is AMANTIMKDTXZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O/c1-6-33(5,43-19-18-39-23-34(43,7-2)8-3)29-16-14-27(21-30(29)35(36,37)38)42-32(45)26-12-11-24(4)25(20-26)13-15-28-22-40-31-10-9-17-41-44(28)31/h9-12,14,16-17,20-22,39H,6-8,18-19,23H2,1-5H3,(H,42,45).

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

N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 616.73 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2,2-diethylpiperazin-1-yl)butan-2-yl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 70819432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).