1-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one

C23H18F4N6O2 — CID 87360913

IUPAC1-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-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(nnc2CC(F)(F)F)C1
InChIInChI=1S/C23H18F4N6O2/c24-17-6-5-14(12-33-18-4-2-1-3-15(18)19(34)11-28-33)9-16(17)22(35)31-7-8-32-20(10-23(25,26)27)29-30-21(32)13-31/h1-6,9,11H,7-8,10,12-13H2
InChIKeyQUNDBAPGLOHIBM-UHFFFAOYSA-N
MW486.43 g/mol
LogP2.94
Rot. Bonds4

About 1-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one

1-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one (PubChem CID 87360913) has the molecular formula C23H18F4N6O2 and a molecular weight of 486.43 g/mol. Its IUPAC name is 1-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one
PubChem CID87360913
Molecular FormulaC23H18F4N6O2
Molecular Weight486.43 g/mol
Exact Mass486.14
IUPAC Name1-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-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(nnc2CC(F)(F)F)C1
InChIInChI=1S/C23H18F4N6O2/c24-17-6-5-14(12-33-18-4-2-1-3-15(18)19(34)11-28-33)9-16(17)22(35)31-7-8-32-20(10-23(25,26)27)29-30-21(32)13-31/h1-6,9,11H,7-8,10,12-13H2
InChIKeyQUNDBAPGLOHIBM-UHFFFAOYSA-N
XLogP2.94
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one (CID 87360913) is 1-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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(nnc2CC(F)(F)F)C1.
What is the InChIKey of 1-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one?
The InChIKey is QUNDBAPGLOHIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O2/c24-17-6-5-14(12-33-18-4-2-1-3-15(18)19(34)11-28-33)9-16(17)22(35)31-7-8-32-20(10-23(25,26)27)29-30-21(32)13-31/h1-6,9,11H,7-8,10,12-13H2.
What are the key properties of 1-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one?
1-[[4-fluoro-3-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one has a molecular weight of 486.43 g/mol, XLogP of 2.94, 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-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one is sourced from PubChem (CID 87360913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).