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

C48H40BBrF6N8O6 — CID 167665415

IUPAC2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESC.C.Cc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccccc2c1=O.Cc1c(-c2nc3ccc(Br)cn3n2)[nH]c2ccccc2c1=O.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H15F3N4O2.C16H11BrN4O.C7H6BF3O3.2CH4/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;1-9-14(18-12-5-3-2-4-11(12)15(9)22)16-19-13-7-6-10(17)8-21(13)20-16;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;;/h2-12H,1H3,(H,27,31);2-8H,1H3,(H,18,22);1-4,12-13H;2*1H4
InChIKeySOHURBKIKRUSTQ-UHFFFAOYSA-N
MW1029.60 g/mol
LogP9.96
Rot. Bonds6

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

2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 167665415) has the molecular formula C48H40BBrF6N8O6 and a molecular weight of 1029.60 g/mol. Its IUPAC name is 2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID167665415
Molecular FormulaC48H40BBrF6N8O6
Molecular Weight1029.60 g/mol
Exact Mass1028.23
IUPAC Name2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESC.C.Cc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccccc2c1=O.Cc1c(-c2nc3ccc(Br)cn3n2)[nH]c2ccccc2c1=O.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H15F3N4O2.C16H11BrN4O.C7H6BF3O3.2CH4/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;1-9-14(18-12-5-3-2-4-11(12)15(9)22)16-19-13-7-6-10(17)8-21(13)20-16;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;;/h2-12H,1H3,(H,27,31);2-8H,1H3,(H,18,22);1-4,12-13H;2*1H4
InChIKeySOHURBKIKRUSTQ-UHFFFAOYSA-N
XLogP9.96
TPSA185.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.60
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid with MolForge

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Related Compounds

1-[4-[6-Bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
CID 159965816
3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
CID 166056930
N-methyl-4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinoline-3-carboxamide
CID 166056938
3-methyl-2-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
CID 166056939
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
6,8-difluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
CID 166056953
2-[6-(3-fluoro-5-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one
CID 166056960
3-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-1H-quinolin-4-one
CID 166056962
3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
CID 166056974
3-methyl-2-[6-[6-(trifluoromethoxy)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
CID 166056977
3-methyl-2-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
CID 166056990
2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
CID 166056993

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of 2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid (CID 167665415) is 2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for 2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for 2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid is C.C.Cc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccccc2c1=O.Cc1c(-c2nc3ccc(Br)cn3n2)[nH]c2ccccc2c1=O.OB(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is SOHURBKIKRUSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O2.C16H11BrN4O.C7H6BF3O3.2CH4/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;1-9-14(18-12-5-3-2-4-11(12)15(9)22)16-19-13-7-6-10(17)8-21(13)20-16;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;;/h2-12H,1H3,(H,27,31);2-8H,1H3,(H,18,22);1-4,12-13H;2*1H4.
What are the key properties of 2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid?
2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 1029.60 g/mol, XLogP of 9.96, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 167665415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).