1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C32H30F3N3O — CID 176804927

About 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 176804927) has the molecular formula C32H30F3N3O and a molecular weight of 529.61 g/mol. Its IUPAC name is 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 176804927
• Molecular Formula: C32H30F3N3O
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2ccc(CC3CCC(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C32H30F3N3O/c1-21-5-8-23(9-6-21)16-26-12-10-24(17-29(26)32(33,34)35)18-30(39)27-11-7-22(2)25(19-27)13-14-28-20-36-31-4-3-15-37-38(28)31/h3-4,7,10-12,15,17,19-21,23H,5-6,8-9,16,18H2,1-2H3
• InChIKey: DHNKQNXDPYMBAD-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 47.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 176804927) is 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2ccc(CC3CCC(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is DHNKQNXDPYMBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O/c1-21-5-8-23(9-6-21)16-26-12-10-24(17-29(26)32(33,34)35)18-30(39)27-11-7-22(2)25(19-27)13-14-28-20-36-31-4-3-15-37-38(28)31/h3-4,7,10-12,15,17,19-21,23H,5-6,8-9,16,18H2,1-2H3.

What are the key properties of 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone?

1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 529.61 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 176804927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).