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]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate

C25H17F9N6O4 — CID 87360585

IUPAC1-[[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]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C1C=N[NH+](Cc2ccc(F)c(C(=O)N3CCn4c(nnc4C(F)(F)C(F)(F)F)C3)c2)c2ccccc21
InChIInChI=1S/C23H16F6N6O2.C2HF3O2/c24-16-6-5-13(11-35-17-4-2-1-3-14(17)18(36)10-30-35)9-15(16)20(37)33-7-8-34-19(12-33)31-32-21(34)22(25,26)23(27,28)29;3-2(4,5)1(6)7/h1-6,9-10H,7-8,11-12H2;(H,6,7)
InChIKeySOXKXAZFPFHUEH-UHFFFAOYSA-N
MW636.43 g/mol
LogP1.92
Rot. Bonds4

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]-1H-cinnolin-1-ium-4-one;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]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate (PubChem CID 87360585) has the molecular formula C25H17F9N6O4 and a molecular weight of 636.43 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]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[[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]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate
PubChem CID87360585
Molecular FormulaC25H17F9N6O4
Molecular Weight636.43 g/mol
Exact Mass636.12
IUPAC Name1-[[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]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C1C=N[NH+](Cc2ccc(F)c(C(=O)N3CCn4c(nnc4C(F)(F)C(F)(F)F)C3)c2)c2ccccc21
InChIInChI=1S/C23H16F6N6O2.C2HF3O2/c24-16-6-5-13(11-35-17-4-2-1-3-14(17)18(36)10-30-35)9-15(16)20(37)33-7-8-34-19(12-33)31-32-21(34)22(25,26)23(27,28)29;3-2(4,5)1(6)7/h1-6,9-10H,7-8,11-12H2;(H,6,7)
InChIKeySOXKXAZFPFHUEH-UHFFFAOYSA-N
XLogP1.92
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-1H-cinnolin-1-ium-4-one;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]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate (CID 87360585) 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]-1H-cinnolin-1-ium-4-one;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]-1H-cinnolin-1-ium-4-one;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]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C1C=N[NH+](Cc2ccc(F)c(C(=O)N3CCn4c(nnc4C(F)(F)C(F)(F)F)C3)c2)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]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate?
The InChIKey is SOXKXAZFPFHUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N6O2.C2HF3O2/c24-16-6-5-13(11-35-17-4-2-1-3-14(17)18(36)10-30-35)9-15(16)20(37)33-7-8-34-19(12-33)31-32-21(34)22(25,26)23(27,28)29;3-2(4,5)1(6)7/h1-6,9-10H,7-8,11-12H2;(H,6,7).
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]-1H-cinnolin-1-ium-4-one;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]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate has a molecular weight of 636.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 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]-1H-cinnolin-1-ium-4-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87360585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).