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

C113H126BBr3F8N16O21S — CID 167681778

IUPACaniline;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
SMILESC.C.C.C.C.CCOC(=O)C(=O)C(C)CC.CCOC(=O)C(C)=C(Nc1ccccc1)C(=O)OCC.CCOC(=O)c1[nH]c2ccccc2c(=O)c1C.Cc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cn3n2)[nH]c2ccccc2c1=O.Cc1c(-c2nc3ccc(Br)cn3n2)[nH]c2ccccc2c1=O.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Nc1ccc(Br)c[n+]1N.Nc1ccc(Br)cn1.Nc1ccccc1.O=C=O.OB(O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C23H14F4N4O2.C16H11BrN4O.C15H19NO4.C13H13NO3.C9H12O3S.C8H14O3.C7H5BF4O3.C6H7N.C5H6BrN3.C5H5BrN2.CO2.5CH4/c1-12-20(28-17-5-3-2-4-15(17)21(12)32)22-29-19-9-7-14(11-31(19)30-22)13-6-8-18(16(24)10-13)33-23(25,26)27;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;1-4-19-14(17)11(3)13(15(18)20-5-2)16-12-9-7-6-8-10-12;1-3-17-13(16)11-8(2)12(15)9-6-4-5-7-10(9)14-11;1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-6(3)7(9)8(10)11-5-2;9-5-3-4(8(13)14)1-2-6(5)15-7(10,11)12;7-6-4-2-1-3-5-6;6-4-1-2-5(7)9(8)3-4;6-4-1-2-5(7)8-3-4;2-1-3;;;;;/h2-11H,1H3,(H,28,32);2-8H,1H3,(H,18,22);6-10,16H,4-5H2,1-3H3;4-7H,3H2,1-2H3,(H,14,15);4-5H,1-3H3,(H,10,11,12);6H,4-5H2,1-3H3;1-3,13-14H;1-5H,7H2;1-3,7H,8H2;1-3H,(H2,7,8);;5*1H4
InChIKeyVQMCZAPWNNJYGV-UHFFFAOYSA-N
MW2478.92 g/mol
LogP21.48
Rot. Bonds19

About 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

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 (PubChem CID 167681778) has the molecular formula C113H126BBr3F8N16O21S and a molecular weight of 2478.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameaniline;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
PubChem CID167681778
Molecular FormulaC113H126BBr3F8N16O21S
Molecular Weight2478.92 g/mol
Exact Mass2474.65
IUPAC Nameaniline;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
SMILESC.C.C.C.C.CCOC(=O)C(=O)C(C)CC.CCOC(=O)C(C)=C(Nc1ccccc1)C(=O)OCC.CCOC(=O)c1[nH]c2ccccc2c(=O)c1C.Cc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cn3n2)[nH]c2ccccc2c1=O.Cc1c(-c2nc3ccc(Br)cn3n2)[nH]c2ccccc2c1=O.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Nc1ccc(Br)c[n+]1N.Nc1ccc(Br)cn1.Nc1ccccc1.O=C=O.OB(O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C23H14F4N4O2.C16H11BrN4O.C15H19NO4.C13H13NO3.C9H12O3S.C8H14O3.C7H5BF4O3.C6H7N.C5H6BrN3.C5H5BrN2.CO2.5CH4/c1-12-20(28-17-5-3-2-4-15(17)21(12)32)22-29-19-9-7-14(11-31(19)30-22)13-6-8-18(16(24)10-13)33-23(25,26)27;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;1-4-19-14(17)11(3)13(15(18)20-5-2)16-12-9-7-6-8-10-12;1-3-17-13(16)11-8(2)12(15)9-6-4-5-7-10(9)14-11;1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-6(3)7(9)8(10)11-5-2;9-5-3-4(8(13)14)1-2-6(5)15-7(10,11)12;7-6-4-2-1-3-5-6;6-4-1-2-5(7)9(8)3-4;6-4-1-2-5(7)8-3-4;2-1-3;;;;;/h2-11H,1H3,(H,28,32);2-8H,1H3,(H,18,22);6-10,16H,4-5H2,1-3H3;4-7H,3H2,1-2H3,(H,14,15);4-5H,1-3H3,(H,10,11,12);6H,4-5H2,1-3H3;1-3,13-14H;1-5H,7H2;1-3,7H,8H2;1-3H,(H2,7,8);;5*1H4
InChIKeyVQMCZAPWNNJYGV-UHFFFAOYSA-N
XLogP21.48
TPSA564.37 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds19
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002478.92
LogP ≤ 521.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

CID 167591525
CID 167591525
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.CCOC(=O)C(=O)C(C)CC.CCOC(=O)C(C)=C(Nc1ccccc1)C(=O)OCC.CCOC(=O)c1[nH]c2ccccc2c(=O)c1C.Cc1c(-c2nc3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cn3n2)[nH]c2ccccc2c1=O.Cc1c(-c2nc3ccc(Br)cn3n2)[nH]c2ccccc2c1=O.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Nc1ccc(Br)c[n+]1N.Nc1ccc(Br)cn1.Nc1ccccc1.O=C=O.OB(O)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is VQMCZAPWNNJYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N4O2.C16H11BrN4O.C15H19NO4.C13H13NO3.C9H12O3S.C8H14O3.C7H5BF4O3.C6H7N.C5H6BrN3.C5H5BrN2.CO2.5CH4/c1-12-20(28-17-5-3-2-4-15(17)21(12)32)22-29-19-9-7-14(11-31(19)30-22)13-6-8-18(16(24)10-13)33-23(25,26)27;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;1-4-19-14(17)11(3)13(15(18)20-5-2)16-12-9-7-6-8-10-12;1-3-17-13(16)11-8(2)12(15)9-6-4-5-7-10(9)14-11;1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-4-6(3)7(9)8(10)11-5-2;9-5-3-4(8(13)14)1-2-6(5)15-7(10,11)12;7-6-4-2-1-3-5-6;6-4-1-2-5(7)9(8)3-4;6-4-1-2-5(7)8-3-4;2-1-3;;;;;/h2-11H,1H3,(H,28,32);2-8H,1H3,(H,18,22);6-10,16H,4-5H2,1-3H3;4-7H,3H2,1-2H3,(H,14,15);4-5H,1-3H3,(H,10,11,12);6H,4-5H2,1-3H3;1-3,13-14H;1-5H,7H2;1-3,7H,8H2;1-3H,(H2,7,8);;5*1H4.
What are the key properties of 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?
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 has a molecular weight of 2478.92 g/mol, XLogP of 21.48, 19 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167681778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).