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]cinnolin-4-one

C23H16F6N6O2 — CID 87360586

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]cinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3ccccc32)ccc1F)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C23H16F6N6O2/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/h1-6,9-10H,7-8,11-12H2
InChIKeyZNICKSDQJKVRLP-UHFFFAOYSA-N
MW522.41 g/mol
LogP3.49
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]cinnolin-4-one

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]cinnolin-4-one (PubChem CID 87360586) has the molecular formula C23H16F6N6O2 and a molecular weight of 522.41 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]cinnolin-4-one.

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]cinnolin-4-one
PubChem CID87360586
Molecular FormulaC23H16F6N6O2
Molecular Weight522.41 g/mol
Exact Mass522.12
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]cinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3ccccc32)ccc1F)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C23H16F6N6O2/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/h1-6,9-10H,7-8,11-12H2
InChIKeyZNICKSDQJKVRLP-UHFFFAOYSA-N
XLogP3.49
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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]cinnolin-4-one 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]cinnolin-4-one?
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]cinnolin-4-one (CID 87360586) 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]cinnolin-4-one.
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]cinnolin-4-one?
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]cinnolin-4-one is O=C(c1cc(Cn2ncc(=O)c3ccccc32)ccc1F)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1.
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]cinnolin-4-one?
The InChIKey is ZNICKSDQJKVRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N6O2/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/h1-6,9-10H,7-8,11-12H2.
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]cinnolin-4-one?
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]cinnolin-4-one has a molecular weight of 522.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]cinnolin-4-one is sourced from PubChem (CID 87360586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).