4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid

C59H56BBr3F6N13O6+ — CID 167591583

IUPAC4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESC.C.C.Cc1c(-c2nc3cc(-c4ccc(OC(F)(F)F)cc4)ccn3n2)[nH]c2ccccc2c1=O.Cc1c(-c2nc3cc(Br)ccn3n2)[nH]c2ccccc2c1=O.Nc1cc(Br)cc[n+]1N.Nc1cc(Br)ccn1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H15F3N4O2.C16H11BrN4O.C7H6BF3O3.C5H6BrN3.C5H5BrN2.3CH4/c1-13-20(27-18-5-3-2-4-17(18)21(13)31)22-28-19-12-15(10-11-30(19)29-22)14-6-8-16(9-7-14)32-23(24,25)26;1-9-14(18-12-5-3-2-4-11(12)15(9)22)16-19-13-8-10(17)6-7-21(13)20-16;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;6-4-1-2-9(8)5(7)3-4;6-4-1-2-8-5(7)3-4;;;/h2-12H,1H3,(H,27,31);2-8H,1H3,(H,18,22);1-4,12-13H;1-3,7H,8H2;1-3H,(H2,7,8);3*1H4/p+1
InChIKeyIMWSNDSOQDJANZ-UHFFFAOYSA-O
MW1407.69 g/mol
LogP12.05
Rot. Bonds6

About 4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid

4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 167591583) has the molecular formula C59H56BBr3F6N13O6+ and a molecular weight of 1407.69 g/mol. Its IUPAC name is 4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[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 Name4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID167591583
Molecular FormulaC59H56BBr3F6N13O6+
Molecular Weight1407.69 g/mol
Exact Mass1404.20
IUPAC Name4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESC.C.C.Cc1c(-c2nc3cc(-c4ccc(OC(F)(F)F)cc4)ccn3n2)[nH]c2ccccc2c1=O.Cc1c(-c2nc3cc(Br)ccn3n2)[nH]c2ccccc2c1=O.Nc1cc(Br)cc[n+]1N.Nc1cc(Br)ccn1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H15F3N4O2.C16H11BrN4O.C7H6BF3O3.C5H6BrN3.C5H5BrN2.3CH4/c1-13-20(27-18-5-3-2-4-17(18)21(13)31)22-28-19-12-15(10-11-30(19)29-22)14-6-8-16(9-7-14)32-23(24,25)26;1-9-14(18-12-5-3-2-4-11(12)15(9)22)16-19-13-8-10(17)6-7-21(13)20-16;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;6-4-1-2-9(8)5(7)3-4;6-4-1-2-8-5(7)3-4;;;/h2-12H,1H3,(H,27,31);2-8H,1H3,(H,18,22);1-4,12-13H;1-3,7H,8H2;1-3H,(H2,7,8);3*1H4/p+1
InChIKeyIMWSNDSOQDJANZ-UHFFFAOYSA-O
XLogP12.05
TPSA279.85 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001407.69
LogP ≤ 512.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[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

3-bromo-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
CID 166056930
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
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-[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
6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one
CID 166057011
CID 167591525
CID 167591525
2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-4-phenylmethoxyquinoline;methane;3-methyl-4-phenylmethoxy-2-[6-[4-(trifluoromethoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]quinoline;3-methyl-2-[6-[4-(trifluoromethoxy)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;4-(trifluoromethoxy)piperidine;hydrochloride
CID 167608884
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
aniline;5-bromopyridin-2-amine;5-bromopyridin-1-ium-1,2-diamine;2-(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;carbon dioxide;diethyl 2-anilino-3-methylbut-2-enedioate;ethyl 3-methyl-2-oxopentanoate;ethyl 3-methyl-4-oxo-1H-quinoline-2-carboxylate;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methyl-1H-quinolin-4-one;methane;2,4,6-trimethylbenzenesulfonate
CID 167681778

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[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 4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid (CID 167591583) is 4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[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 4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[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 4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[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.C.Cc1c(-c2nc3cc(-c4ccc(OC(F)(F)F)cc4)ccn3n2)[nH]c2ccccc2c1=O.Cc1c(-c2nc3cc(Br)ccn3n2)[nH]c2ccccc2c1=O.Nc1cc(Br)cc[n+]1N.Nc1cc(Br)ccn1.OB(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[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 IMWSNDSOQDJANZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H15F3N4O2.C16H11BrN4O.C7H6BF3O3.C5H6BrN3.C5H5BrN2.3CH4/c1-13-20(27-18-5-3-2-4-17(18)21(13)31)22-28-19-12-15(10-11-30(19)29-22)14-6-8-16(9-7-14)32-23(24,25)26;1-9-14(18-12-5-3-2-4-11(12)15(9)22)16-19-13-8-10(17)6-7-21(13)20-16;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;6-4-1-2-9(8)5(7)3-4;6-4-1-2-8-5(7)3-4;;;/h2-12H,1H3,(H,27,31);2-8H,1H3,(H,18,22);1-4,12-13H;1-3,7H,8H2;1-3H,(H2,7,8);3*1H4/p+1.
What are the key properties of 4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-quinolin-4-one;[4-(trifluoromethoxy)phenyl]boronic acid?
4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[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 1407.69 g/mol, XLogP of 12.05, 6 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridin-2-amine;4-bromopyridin-1-ium-1,2-diamine;2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methyl-1H-quinolin-4-one;methane;3-methyl-2-[7-[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 167591583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).