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

C22H12BrF3N4O2 — CID 166056930

IUPAC3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
SMILESO=c1c(Br)c(-c2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccccc12
InChIInChI=1S/C22H12BrF3N4O2/c23-18-19(27-16-4-2-1-3-15(16)20(18)31)21-28-17-10-7-13(11-30(17)29-21)12-5-8-14(9-6-12)32-22(24,25)26/h1-11H,(H,27,31)
InChIKeyLAKGCKGZWWAXLK-UHFFFAOYSA-N
MW501.26 g/mol
LogP5.57
Rot. Bonds3

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

3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one (PubChem CID 166056930) has the molecular formula C22H12BrF3N4O2 and a molecular weight of 501.26 g/mol. Its IUPAC name is 3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
PubChem CID166056930
Molecular FormulaC22H12BrF3N4O2
Molecular Weight501.26 g/mol
Exact Mass500.01
IUPAC Name3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
SMILESO=c1c(Br)c(-c2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccccc12
InChIInChI=1S/C22H12BrF3N4O2/c23-18-19(27-16-4-2-1-3-15(16)20(18)31)21-28-17-10-7-13(11-30(17)29-21)12-5-8-14(9-6-12)32-22(24,25)26/h1-11H,(H,27,31)
InChIKeyLAKGCKGZWWAXLK-UHFFFAOYSA-N
XLogP5.57
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.26
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one?
The IUPAC name of 3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one (CID 166056930) is 3-bromo-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-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one?
The canonical SMILES for 3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one is O=c1c(Br)c(-c2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccccc12.
What is the InChIKey of 3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one?
The InChIKey is LAKGCKGZWWAXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrF3N4O2/c23-18-19(27-16-4-2-1-3-15(16)20(18)31)21-28-17-10-7-13(11-30(17)29-21)12-5-8-14(9-6-12)32-22(24,25)26/h1-11H,(H,27,31).
What are the key properties of 3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one?
3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one has a molecular weight of 501.26 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one is sourced from PubChem (CID 166056930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).