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

C23H15F3N4O2 — CID 166056974

IUPAC3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
SMILESCc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H15F3N4O2/c1-13-20(27-18-5-3-2-4-17(18)21(13)31)22-28-19-11-8-15(12-30(19)29-22)14-6-9-16(10-7-14)32-23(24,25)26/h2-12H,1H3,(H,27,31)
InChIKeyPVYZSWLNBBWPIV-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.11
Rot. Bonds3

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

3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one (PubChem CID 166056974) has the molecular formula C23H15F3N4O2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
PubChem CID166056974
Molecular FormulaC23H15F3N4O2
Molecular Weight436.39 g/mol
Exact Mass436.11
IUPAC Name3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
SMILESCc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H15F3N4O2/c1-13-20(27-18-5-3-2-4-17(18)21(13)31)22-28-19-11-8-15(12-30(19)29-22)14-6-9-16(10-7-14)32-23(24,25)26/h2-12H,1H3,(H,27,31)
InChIKeyPVYZSWLNBBWPIV-UHFFFAOYSA-N
XLogP5.11
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.11
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]-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]-1H-quinolin-4-one (CID 166056974) is 3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-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]-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]-1H-quinolin-4-one is Cc1c(-c2nc3ccc(-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]-1H-quinolin-4-one?
The InChIKey is PVYZSWLNBBWPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O2/c1-13-20(27-18-5-3-2-4-17(18)21(13)31)22-28-19-11-8-15(12-30(19)29-22)14-6-9-16(10-7-14)32-23(24,25)26/h2-12H,1H3,(H,27,31).
What are the key properties of 3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one?
3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one has a molecular weight of 436.39 g/mol, XLogP of 5.11, 3 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]-1H-quinolin-4-one is sourced from PubChem (CID 166056974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).