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

C23H17F4N5O2 — CID 25205739

IUPAC1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]quinolin-4-one
SMILESO=C(c1cc(Cn2ccc(=O)c3ccccc32)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H17F4N5O2/c24-17-6-5-14(12-30-8-7-19(33)15-3-1-2-4-18(15)30)11-16(17)21(34)31-9-10-32-20(13-31)28-29-22(32)23(25,26)27/h1-8,11H,9-10,12-13H2
InChIKeySEJSYXHNFXPWIJ-UHFFFAOYSA-N
MW471.41 g/mol
LogP3.46
Rot. Bonds3

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

1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]quinolin-4-one (PubChem CID 25205739) has the molecular formula C23H17F4N5O2 and a molecular weight of 471.41 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]quinolin-4-one.

Molecular Properties

Compound Name1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]quinolin-4-one
PubChem CID25205739
Molecular FormulaC23H17F4N5O2
Molecular Weight471.41 g/mol
Exact Mass471.13
IUPAC Name1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]quinolin-4-one
SMILESO=C(c1cc(Cn2ccc(=O)c3ccccc32)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H17F4N5O2/c24-17-6-5-14(12-30-8-7-19(33)15-3-1-2-4-18(15)30)11-16(17)21(34)31-9-10-32-20(13-31)28-29-22(32)23(25,26)27/h1-8,11H,9-10,12-13H2
InChIKeySEJSYXHNFXPWIJ-UHFFFAOYSA-N
XLogP3.46
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]quinolin-4-one?
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]quinolin-4-one (CID 25205739) is 1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]quinolin-4-one.
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]quinolin-4-one?
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]quinolin-4-one is O=C(c1cc(Cn2ccc(=O)c3ccccc32)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1.
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]quinolin-4-one?
The InChIKey is SEJSYXHNFXPWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O2/c24-17-6-5-14(12-30-8-7-19(33)15-3-1-2-4-18(15)30)11-16(17)21(34)31-9-10-32-20(13-31)28-29-22(32)23(25,26)27/h1-8,11H,9-10,12-13H2.
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]quinolin-4-one?
1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]quinolin-4-one has a molecular weight of 471.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]quinolin-4-one is sourced from PubChem (CID 25205739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).