1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C28H21F3N6O — CID 158068740

About 1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158068740) has the molecular formula C28H21F3N6O and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 158068740
• Molecular Formula: C28H21F3N6O
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.17
• IUPAC Name: 1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12
• InChI: InChI=1S/C28H21F3N6O/c1-18-6-7-21(26(38)13-19-4-3-5-22(12-19)28(29,30)31)14-20(18)8-9-24-16-32-27-25(10-11-33-37(24)27)35-23-15-34-36(2)17-23/h3-7,10-12,14-17,35H,13H2,1-2H3
• InChIKey: FLOFEKBEJFDYJK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	5.36
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 1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 158068740) is 1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12.

What is the InChIKey of 1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is FLOFEKBEJFDYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O/c1-18-6-7-21(26(38)13-19-4-3-5-22(12-19)28(29,30)31)14-20(18)8-9-24-16-32-27-25(10-11-33-37(24)27)35-23-15-34-36(2)17-23/h3-7,10-12,14-17,35H,13H2,1-2H3.

What are the key properties of 1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 514.51 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158068740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).