[3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate

C23H22F6N6O3 — CID 57472761

About [3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate

[3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 57472761) has the molecular formula C23H22F6N6O3 and a molecular weight of 544.46 g/mol. Its IUPAC name is [3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 57472761
• Molecular Formula: C23H22F6N6O3
• Molecular Weight: 544.46 g/mol
• Exact Mass: 544.17
• IUPAC Name: [3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate
• SMILES: CC#CCN1c2c(cnn(Cc3ccccc3C(F)(F)F)c2=O)N(OC(=O)C(F)(F)F)C1N1CCNCC1
• InChI: InChI=1S/C23H22F6N6O3/c1-2-3-10-33-18-17(35(38-20(37)23(27,28)29)21(33)32-11-8-30-9-12-32)13-31-34(19(18)36)14-15-6-4-5-7-16(15)22(24,25)26/h4-7,13,21,30H,8-12,14H2,1H3
• InChIKey: MVIBFCANZYWZLH-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate (CID 57472761) is [3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate is CC#CCN1c2c(cnn(Cc3ccccc3C(F)(F)F)c2=O)N(OC(=O)C(F)(F)F)C1N1CCNCC1.

What is the InChIKey of [3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is MVIBFCANZYWZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N6O3/c1-2-3-10-33-18-17(35(38-20(37)23(27,28)29)21(33)32-11-8-30-9-12-32)13-31-34(19(18)36)14-15-6-4-5-7-16(15)22(24,25)26/h4-7,13,21,30H,8-12,14H2,1H3.

What are the key properties of [3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate?

[3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 544.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57472761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).