[1-[[4-fluoro-3-[3-(trifluoromethyl)-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

C24H16F7N6O4+ — CID 87360670

IUPAC[1-[[4-fluoro-3-[3-(trifluoromethyl)-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)F)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C24H16F7N6O4/c25-16-6-5-13(9-15(16)20(39)35-7-8-36-19(11-35)33-34-21(36)23(26,27)28)12-37(41-22(40)24(29,30)31)17-4-2-1-3-14(17)18(38)10-32-37/h1-6,9-10H,7-8,11-12H2/q+1
InChIKeyQXHSEHLDSMUCGG-UHFFFAOYSA-N
MW585.42 g/mol
LogP3.80
Rot. Bonds4

About [1-[[4-fluoro-3-[3-(trifluoromethyl)-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-(trifluoromethyl)-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 87360670) has the molecular formula C24H16F7N6O4+ and a molecular weight of 585.42 g/mol. Its IUPAC name is [1-[[4-fluoro-3-[3-(trifluoromethyl)-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-(trifluoromethyl)-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 CID87360670
Molecular FormulaC24H16F7N6O4+
Molecular Weight585.42 g/mol
Exact Mass585.11
IUPAC Name[1-[[4-fluoro-3-[3-(trifluoromethyl)-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)F)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C24H16F7N6O4/c25-16-6-5-13(9-15(16)20(39)35-7-8-36-19(11-35)33-34-21(36)23(26,27)28)12-37(41-22(40)24(29,30)31)17-4-2-1-3-14(17)18(38)10-32-37/h1-6,9-10H,7-8,11-12H2/q+1
InChIKeyQXHSEHLDSMUCGG-UHFFFAOYSA-N
XLogP3.80
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-fluoro-3-[3-(trifluoromethyl)-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-(trifluoromethyl)-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 87360670) is [1-[[4-fluoro-3-[3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-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)F)C3)c2)(OC(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of [1-[[4-fluoro-3-[3-(trifluoromethyl)-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 QXHSEHLDSMUCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F7N6O4/c25-16-6-5-13(9-15(16)20(39)35-7-8-36-19(11-35)33-34-21(36)23(26,27)28)12-37(41-22(40)24(29,30)31)17-4-2-1-3-14(17)18(38)10-32-37/h1-6,9-10H,7-8,11-12H2/q+1.
What are the key properties of [1-[[4-fluoro-3-[3-(trifluoromethyl)-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-(trifluoromethyl)-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 585.42 g/mol, XLogP of 3.80, 4 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-(trifluoromethyl)-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 87360670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).