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

C24H17F3N4O2 — CID 166056962

IUPAC3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one
SMILESCc1c(Cc2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccccc2c1=O
InChIInChI=1S/C24H17F3N4O2/c1-14-20(28-19-5-3-2-4-18(19)23(14)32)12-21-29-22-11-8-16(13-31(22)30-21)15-6-9-17(10-7-15)33-24(25,26)27/h2-11,13H,12H2,1H3,(H,28,32)
InChIKeyLBFZELHLVFAIBJ-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.04
Rot. Bonds4

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

3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one (PubChem CID 166056962) has the molecular formula C24H17F3N4O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one
PubChem CID166056962
Molecular FormulaC24H17F3N4O2
Molecular Weight450.42 g/mol
Exact Mass450.13
IUPAC Name3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one
SMILESCc1c(Cc2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccccc2c1=O
InChIInChI=1S/C24H17F3N4O2/c1-14-20(28-19-5-3-2-4-18(19)23(14)32)12-21-29-22-11-8-16(13-31(22)30-21)15-6-9-17(10-7-15)33-24(25,26)27/h2-11,13H,12H2,1H3,(H,28,32)
InChIKeyLBFZELHLVFAIBJ-UHFFFAOYSA-N
XLogP5.04
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one (CID 166056962) is 3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one is Cc1c(Cc2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one?
The InChIKey is LBFZELHLVFAIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O2/c1-14-20(28-19-5-3-2-4-18(19)23(14)32)12-21-29-22-11-8-16(13-31(22)30-21)15-6-9-17(10-7-15)33-24(25,26)27/h2-11,13H,12H2,1H3,(H,28,32).
What are the key properties of 3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one?
3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one has a molecular weight of 450.42 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 166056962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).