2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid

C23H22F3N7O3 — CID 66896045

About 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid

2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 66896045) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 66896045
• Molecular Formula: C23H22F3N7O3
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.17
• IUPAC Name: 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccc3C#N)c(=O)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21N7O.C2HF3O2/c1-2-3-10-27-19-18(25-21(27)26-11-8-23-9-12-26)14-24-28(20(19)29)15-17-7-5-4-6-16(17)13-22;3-2(4,5)1(6)7/h4-7,14,23H,8-12,15H2,1H3;(H,6,7)
• InChIKey: SUSACEJKMOPOOD-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 129.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
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 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 66896045) is 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccc3C#N)c(=O)c21.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is SUSACEJKMOPOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O.C2HF3O2/c1-2-3-10-27-19-18(25-21(27)26-11-8-23-9-12-26)14-24-28(20(19)29)15-17-7-5-4-6-16(17)13-22;3-2(4,5)1(6)7/h4-7,14,23H,8-12,15H2,1H3;(H,6,7).

What are the key properties of 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid?

2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 501.47 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66896045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).