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

C18H17F3N6O — CID 162386637

IUPAC2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(C(F)F)c1)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C18H17F3N6O/c19-14-2-1-12(9-13(14)18(20)21)10-17(28)26-7-5-25(6-8-26)16-4-3-15-23-22-11-27(15)24-16/h1-4,9,11,18H,5-8,10H2
InChIKeyZRNLFJDETQMTRY-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.09
Rot. Bonds4

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

2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (PubChem CID 162386637) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
PubChem CID162386637
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(C(F)F)c1)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C18H17F3N6O/c19-14-2-1-12(9-13(14)18(20)21)10-17(28)26-7-5-25(6-8-26)16-4-3-15-23-22-11-27(15)24-16/h1-4,9,11,18H,5-8,10H2
InChIKeyZRNLFJDETQMTRY-UHFFFAOYSA-N
XLogP2.09
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386646
2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386724
1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134161428
N,N-dimethyl-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 166884322
N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide
CID 162386553
2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 136526716
2-(3,4-dimethoxyphenyl)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 155799452
2-(3,4-difluorophenyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 136513871
6-[4-[3-(4-benzylphenyl)prop-1-en-2-yl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 166884300
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 86894836
1-[(4-fluorophenyl)methyl]-6-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carbonyl]piperidin-2-one
CID 163358361
1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-2-naphthalen-2-ylethanone
CID 77089008

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (CID 162386637) is 2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is O=C(Cc1ccc(F)c(C(F)F)c1)N1CCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of 2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The InChIKey is ZRNLFJDETQMTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O/c19-14-2-1-12(9-13(14)18(20)21)10-17(28)26-7-5-25(6-8-26)16-4-3-15-23-22-11-27(15)24-16/h1-4,9,11,18H,5-8,10H2.
What are the key properties of 2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone has a molecular weight of 390.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 162386637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).