[2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate

C23H21F3N6O4 — CID 57472826

IUPAC[2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate
SMILESCC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(CC(=O)OC(=O)C(F)(F)F)c(=O)c21
InChIInChI=1S/C23H21F3N6O4/c1-2-3-11-31-19-18(28-22(31)30-12-9-27-10-13-30)17(15-7-5-4-6-8-15)29-32(20(19)34)14-16(33)36-21(35)23(24,25)26/h4-8,27H,9-14H2,1H3
InChIKeyDDTBKLDWQQPOMA-UHFFFAOYSA-N
MW502.45 g/mol
LogP1.33
Rot. Bonds5

About [2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate

[2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 57472826) has the molecular formula C23H21F3N6O4 and a molecular weight of 502.45 g/mol. Its IUPAC name is [2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID57472826
Molecular FormulaC23H21F3N6O4
Molecular Weight502.45 g/mol
Exact Mass502.16
IUPAC Name[2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate
SMILESCC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(CC(=O)OC(=O)C(F)(F)F)c(=O)c21
InChIInChI=1S/C23H21F3N6O4/c1-2-3-11-31-19-18(28-22(31)30-12-9-27-10-13-30)17(15-7-5-4-6-8-15)29-32(20(19)34)14-16(33)36-21(35)23(24,25)26/h4-8,27H,9-14H2,1H3
InChIKeyDDTBKLDWQQPOMA-UHFFFAOYSA-N
XLogP1.33
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate (CID 57472826) is [2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate is CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(CC(=O)OC(=O)C(F)(F)F)c(=O)c21.
What is the InChIKey of [2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is DDTBKLDWQQPOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O4/c1-2-3-11-31-19-18(28-22(31)30-12-9-27-10-13-30)17(15-7-5-4-6-8-15)29-32(20(19)34)14-16(33)36-21(35)23(24,25)26/h4-8,27H,9-14H2,1H3.
What are the key properties of [2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 502.45 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57472826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).