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

C23H25F3N6O3 — CID 57472756

IUPAC[3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate
SMILESCC#CCN1c2c(cnn(CCc3ccccc3)c2=O)N(OC(=O)C(F)(F)F)C1N1CCNCC1
InChIInChI=1S/C23H25F3N6O3/c1-2-3-12-30-19-18(16-28-31(20(19)33)13-9-17-7-5-4-6-8-17)32(35-21(34)23(24,25)26)22(30)29-14-10-27-11-15-29/h4-8,16,22,27H,9-15H2,1H3
InChIKeyPMGCRDVTVJUHSV-UHFFFAOYSA-N
MW490.49 g/mol
LogP1.35
Rot. Bonds6

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

[3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 57472756) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is [3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate
PubChem CID57472756
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name[3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate
SMILESCC#CCN1c2c(cnn(CCc3ccccc3)c2=O)N(OC(=O)C(F)(F)F)C1N1CCNCC1
InChIInChI=1S/C23H25F3N6O3/c1-2-3-12-30-19-18(16-28-31(20(19)33)13-9-17-7-5-4-6-8-17)32(35-21(34)23(24,25)26)22(30)29-14-10-27-11-15-29/h4-8,16,22,27H,9-15H2,1H3
InChIKeyPMGCRDVTVJUHSV-UHFFFAOYSA-N
XLogP1.35
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate (CID 57472756) is [3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate is CC#CCN1c2c(cnn(CCc3ccccc3)c2=O)N(OC(=O)C(F)(F)F)C1N1CCNCC1.
What is the InChIKey of [3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is PMGCRDVTVJUHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-2-3-12-30-19-18(16-28-31(20(19)33)13-9-17-7-5-4-6-8-17)32(35-21(34)23(24,25)26)22(30)29-14-10-27-11-15-29/h4-8,16,22,27H,9-15H2,1H3.
What are the key properties of [3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate?
[3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 490.49 g/mol, XLogP of 1.35, 6 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-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57472756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).