N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane

C32H36F3N5O — CID 144647366

About N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane

N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane (PubChem CID 144647366) has the molecular formula C32H36F3N5O and a molecular weight of 563.67 g/mol. Its IUPAC name is N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane.

Molecular Properties

• Compound Name: N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane
• PubChem CID: 144647366
• Molecular Formula: C32H36F3N5O
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.29
• IUPAC Name: N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane
• SMILES: CC.CCCN(CCC)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C30H30F3N5O.C2H6/c1-4-15-37(16-5-2)20-24-10-12-25(18-27(24)30(31,32)33)36-29(39)23-9-8-21(3)22(17-23)11-13-26-19-34-28-7-6-14-35-38(26)28;1-2/h6-10,12,14,17-19H,4-5,15-16,20H2,1-3H3,(H,36,39);1-2H3
• InChIKey: SQUIQVJZBZCQRZ-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane?

The IUPAC name of N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane (CID 144647366) is N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane.

What is the SMILES notation for N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane?

The canonical SMILES for N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane is CC.CCCN(CCC)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane?

The InChIKey is SQUIQVJZBZCQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O.C2H6/c1-4-15-37(16-5-2)20-24-10-12-25(18-27(24)30(31,32)33)36-29(39)23-9-8-21(3)22(17-23)11-13-26-19-34-28-7-6-14-35-38(26)28;1-2/h6-10,12,14,17-19H,4-5,15-16,20H2,1-3H3,(H,36,39);1-2H3.

What are the key properties of N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane?

N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane has a molecular weight of 563.67 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane is sourced from PubChem (CID 144647366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).