2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

C17H16F2N6O — CID 162386545

IUPAC2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(F)cc(F)c1)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C17H16F2N6O/c18-13-7-12(8-14(19)10-13)9-17(26)24-5-3-23(4-6-24)16-2-1-15-21-20-11-25(15)22-16/h1-2,7-8,10-11H,3-6,9H2
InChIKeyXYKTXMYGJXYIQD-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.29
Rot. Bonds3

About 2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (PubChem CID 162386545) has the molecular formula C17H16F2N6O and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
PubChem CID162386545
Molecular FormulaC17H16F2N6O
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Name2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(F)cc(F)c1)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C17H16F2N6O/c18-13-7-12(8-14(19)10-13)9-17(26)24-5-3-23(4-6-24)16-2-1-15-21-20-11-25(15)22-16/h1-2,7-8,10-11H,3-6,9H2
InChIKeyXYKTXMYGJXYIQD-UHFFFAOYSA-N
XLogP1.29
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (CID 162386545) is 2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is O=C(Cc1cc(F)cc(F)c1)N1CCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of 2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The InChIKey is XYKTXMYGJXYIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O/c18-13-7-12(8-14(19)10-13)9-17(26)24-5-3-23(4-6-24)16-2-1-15-21-20-11-25(15)22-16/h1-2,7-8,10-11H,3-6,9H2.
What are the key properties of 2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone has a molecular weight of 358.35 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 162386545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).