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

C22H15F5N6O2 — CID 87361213

IUPAC8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3cccc(F)c32)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C22H15F5N6O2/c23-15-5-4-12(10-33-19-13(17(34)9-28-33)2-1-3-16(19)24)8-14(15)20(35)31-6-7-32-18(11-31)29-30-21(32)22(25,26)27/h1-5,8-9H,6-7,10-11H2
InChIKeyYDOFOZLRUSKDKD-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.99
Rot. Bonds3

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

8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one (PubChem CID 87361213) has the molecular formula C22H15F5N6O2 and a molecular weight of 490.39 g/mol. Its IUPAC name is 8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one.

Molecular Properties

Compound Name8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one
PubChem CID87361213
Molecular FormulaC22H15F5N6O2
Molecular Weight490.39 g/mol
Exact Mass490.12
IUPAC Name8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3cccc(F)c32)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C22H15F5N6O2/c23-15-5-4-12(10-33-19-13(17(34)9-28-33)2-1-3-16(19)24)8-14(15)20(35)31-6-7-32-18(11-31)29-30-21(32)22(25,26)27/h1-5,8-9H,6-7,10-11H2
InChIKeyYDOFOZLRUSKDKD-UHFFFAOYSA-N
XLogP2.99
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-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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Related Compounds

1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid
CID 171932917
1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid
CID 173064359
4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56833254
(5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 166178822
2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid
CID 86657096
1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid
CID 171927736
1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one
CID 87360782
4-[[4-fluoro-3-[3-(2-hydroxypropan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129261549
2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid
CID 87361175
1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one
CID 87360944
(5-bromofuran-2-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 64576397
4-[[3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;methyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 157202702

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one?
The IUPAC name of 8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one (CID 87361213) is 8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-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 8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one?
The canonical SMILES for 8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-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)c3cccc(F)c32)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one?
The InChIKey is YDOFOZLRUSKDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N6O2/c23-15-5-4-12(10-33-19-13(17(34)9-28-33)2-1-3-16(19)24)8-14(15)20(35)31-6-7-32-18(11-31)29-30-21(32)22(25,26)27/h1-5,8-9H,6-7,10-11H2.
What are the key properties of 8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one?
8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one has a molecular weight of 490.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one is sourced from PubChem (CID 87361213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).