2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one

C23H14F4N4O2 — CID 166056949

IUPAC2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cn3n2)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H14F4N4O2/c1-12-20(28-17-5-3-2-4-15(17)21(12)32)22-29-19-9-7-14(11-31(19)30-22)13-6-8-18(16(24)10-13)33-23(25,26)27/h2-11H,1H3,(H,28,32)
InChIKeyCXPIZMYKGIRZDX-UHFFFAOYSA-N
MW454.38 g/mol
LogP5.25
Rot. Bonds3

About 2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one

2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one (PubChem CID 166056949) has the molecular formula C23H14F4N4O2 and a molecular weight of 454.38 g/mol. Its IUPAC name is 2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one
PubChem CID166056949
Molecular FormulaC23H14F4N4O2
Molecular Weight454.38 g/mol
Exact Mass454.11
IUPAC Name2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cn3n2)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H14F4N4O2/c1-12-20(28-17-5-3-2-4-15(17)21(12)32)22-29-19-9-7-14(11-31(19)30-22)13-6-8-18(16(24)10-13)33-23(25,26)27/h2-11H,1H3,(H,28,32)
InChIKeyCXPIZMYKGIRZDX-UHFFFAOYSA-N
XLogP5.25
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one (CID 166056949) is 2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one is Cc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cn3n2)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one?
The InChIKey is CXPIZMYKGIRZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N4O2/c1-12-20(28-17-5-3-2-4-15(17)21(12)32)22-29-19-9-7-14(11-31(19)30-22)13-6-8-18(16(24)10-13)33-23(25,26)27/h2-11H,1H3,(H,28,32).
What are the key properties of 2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one?
2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one has a molecular weight of 454.38 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 166056949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).