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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)phenyl]boronic acid

C48H40BBrF6N8O4 — CID 167695946

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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)phenyl]boronic acid
SMILESC.C.Cc1c(-c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cn3n2)[nH]c2ccccc2c1=O.Cc1c(-c2nc3ccc(Br)cn3n2)[nH]c2ccccc2c1=O.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H15F3N4O.C16H11BrN4O.C7H6BF3O2.2CH4/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)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)5-1-3-6(4-2-5)8(12)13;;/h2-12H,1H3,(H,27,31);2-8H,1H3,(H,18,22);1-4,12-13H;2*1H4
InChIKeyXQSHONWTXIOITC-UHFFFAOYSA-N
MW997.60 g/mol
LogP10.20
Rot. Bonds4

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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 167695946) has the molecular formula C48H40BBrF6N8O4 and a molecular weight of 997.60 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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)phenyl]boronic acid
PubChem CID167695946
Molecular FormulaC48H40BBrF6N8O4
Molecular Weight997.60 g/mol
Exact Mass996.24
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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)phenyl]boronic acid
SMILESC.C.Cc1c(-c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cn3n2)[nH]c2ccccc2c1=O.Cc1c(-c2nc3ccc(Br)cn3n2)[nH]c2ccccc2c1=O.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H15F3N4O.C16H11BrN4O.C7H6BF3O2.2CH4/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)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)5-1-3-6(4-2-5)8(12)13;;/h2-12H,1H3,(H,27,31);2-8H,1H3,(H,18,22);1-4,12-13H;2*1H4
InChIKeyXQSHONWTXIOITC-UHFFFAOYSA-N
XLogP10.20
TPSA166.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.60
LogP ≤ 510.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)phenyl]boronic acid with MolForge

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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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)phenyl]boronic acid (CID 167695946) 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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)phenyl]boronic acid is C.C.Cc1c(-c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cn3n2)[nH]c2ccccc2c1=O.Cc1c(-c2nc3ccc(Br)cn3n2)[nH]c2ccccc2c1=O.OB(O)c1ccc(C(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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is XQSHONWTXIOITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O.C16H11BrN4O.C7H6BF3O2.2CH4/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)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)5-1-3-6(4-2-5)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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 997.60 g/mol, XLogP of 10.20, 4 rotatable bonds, 4 hydrogen bond donors, and 10 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-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 167695946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).