[1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate

C25H16F9N6O4+ — CID 87360587

IUPAC[1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C1C=N[N+](Cc2ccc(F)c(C(=O)N3CCn4c(nnc4C(F)(F)C(F)(F)F)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C25H16F9N6O4/c26-16-6-5-13(12-40(44-22(43)24(29,30)31)17-4-2-1-3-14(17)18(41)10-35-40)9-15(16)20(42)38-7-8-39-19(11-38)36-37-21(39)23(27,28)25(32,33)34/h1-6,9-10H,7-8,11-12H2/q+1
InChIKeyGHOAOUQKOVILBJ-UHFFFAOYSA-N
MW635.42 g/mol
LogP4.44
Rot. Bonds5

About [1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate

[1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87360587) has the molecular formula C25H16F9N6O4+ and a molecular weight of 635.42 g/mol. Its IUPAC name is [1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID87360587
Molecular FormulaC25H16F9N6O4+
Molecular Weight635.42 g/mol
Exact Mass635.11
IUPAC Name[1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C1C=N[N+](Cc2ccc(F)c(C(=O)N3CCn4c(nnc4C(F)(F)C(F)(F)F)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C25H16F9N6O4/c26-16-6-5-13(12-40(44-22(43)24(29,30)31)17-4-2-1-3-14(17)18(41)10-35-40)9-15(16)20(42)38-7-8-39-19(11-38)36-37-21(39)23(27,28)25(32,33)34/h1-6,9-10H,7-8,11-12H2/q+1
InChIKeyGHOAOUQKOVILBJ-UHFFFAOYSA-N
XLogP4.44
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87360587) is [1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C1C=N[N+](Cc2ccc(F)c(C(=O)N3CCn4c(nnc4C(F)(F)C(F)(F)F)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of [1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is GHOAOUQKOVILBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F9N6O4/c26-16-6-5-13(12-40(44-22(43)24(29,30)31)17-4-2-1-3-14(17)18(41)10-35-40)9-15(16)20(42)38-7-8-39-19(11-38)36-37-21(39)23(27,28)25(32,33)34/h1-6,9-10H,7-8,11-12H2/q+1.
What are the key properties of [1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 635.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-fluoro-3-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-oxocinnolin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87360587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).