8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one

C99H98B2Br2F23I8N9O17 — CID 157075363

IUPAC8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
SMILESC.C/C=C/C(C)=O.CCOC(=O)CC(C)=O.CCOC(=O)c1ccc(C)nc1C.CI.CI.CI.CI.CI.CI.CI.CI.O=c1[nH]cc(Br)c2nc(C(F)(F)F)ccc12.O=c1[nH]ccc2nc(C(F)(F)F)ccc12.O=c1c2ccc(C(F)(F)F)nc2c(-c2ccc(F)cc2)cn1-c1ccc(OC(F)(F)F)cc1.O=c1c2ccc(C(F)(F)F)nc2c(Br)cn1-c1ccc(OC(F)(F)F)cc1.OB(O)c1ccc(F)cc1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H11F7N2O2.C16H7BrF6N2O2.C10H13NO2.C9H4BrF3N2O.C9H5F3N2O.C7H6BF3O3.C6H6BFO2.C6H10O3.C5H8O.8CH3I.CH4/c23-13-3-1-12(2-4-13)17-11-31(14-5-7-15(8-6-14)33-22(27,28)29)20(32)16-9-10-18(21(24,25)26)30-19(16)17;17-11-7-25(8-1-3-9(4-2-8)27-16(21,22)23)14(26)10-5-6-12(15(18,19)20)24-13(10)11;1-4-13-10(12)9-6-5-7(2)11-8(9)3;10-5-3-14-8(16)4-1-2-6(9(11,12)13)15-7(4)5;10-9(11,12)7-2-1-5-6(14-7)3-4-13-8(5)15;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;8-6-3-1-5(2-4-6)7(9)10;1-3-9-6(8)4-5(2)7;1-3-4-5(2)6;8*1-2;/h1-11H;1-7H;5-6H,4H2,1-3H3;1-3H,(H,14,16);1-4H,(H,13,15);1-4,12-13H;1-4,9-10H;3-4H2,1-2H3;3-4H,1-2H3;8*1H3;1H4/b;;;;;;;;4-3+;;;;;;;;;
InChIKeyACXIQIBGNJSYOQ-RDZOAZEZSA-N
MW3319.54 g/mol
LogP28.19
Rot. Bonds14

About 8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one

8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one (PubChem CID 157075363) has the molecular formula C99H98B2Br2F23I8N9O17 and a molecular weight of 3319.54 g/mol. Its IUPAC name is 8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
PubChem CID157075363
Molecular FormulaC99H98B2Br2F23I8N9O17
Molecular Weight3319.54 g/mol
Exact Mass3316.76
IUPAC Name8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
SMILESC.C/C=C/C(C)=O.CCOC(=O)CC(C)=O.CCOC(=O)c1ccc(C)nc1C.CI.CI.CI.CI.CI.CI.CI.CI.O=c1[nH]cc(Br)c2nc(C(F)(F)F)ccc12.O=c1[nH]ccc2nc(C(F)(F)F)ccc12.O=c1c2ccc(C(F)(F)F)nc2c(-c2ccc(F)cc2)cn1-c1ccc(OC(F)(F)F)cc1.O=c1c2ccc(C(F)(F)F)nc2c(Br)cn1-c1ccc(OC(F)(F)F)cc1.OB(O)c1ccc(F)cc1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H11F7N2O2.C16H7BrF6N2O2.C10H13NO2.C9H4BrF3N2O.C9H5F3N2O.C7H6BF3O3.C6H6BFO2.C6H10O3.C5H8O.8CH3I.CH4/c23-13-3-1-12(2-4-13)17-11-31(14-5-7-15(8-6-14)33-22(27,28)29)20(32)16-9-10-18(21(24,25)26)30-19(16)17;17-11-7-25(8-1-3-9(4-2-8)27-16(21,22)23)14(26)10-5-6-12(15(18,19)20)24-13(10)11;1-4-13-10(12)9-6-5-7(2)11-8(9)3;10-5-3-14-8(16)4-1-2-6(9(11,12)13)15-7(4)5;10-9(11,12)7-2-1-5-6(14-7)3-4-13-8(5)15;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;8-6-3-1-5(2-4-6)7(9)10;1-3-9-6(8)4-5(2)7;1-3-4-5(2)6;8*1-2;/h1-11H;1-7H;5-6H,4H2,1-3H3;1-3H,(H,14,16);1-4H,(H,13,15);1-4,12-13H;1-4,9-10H;3-4H2,1-2H3;3-4H,1-2H3;8*1H3;1H4/b;;;;;;;;4-3+;;;;;;;;;
InChIKeyACXIQIBGNJSYOQ-RDZOAZEZSA-N
XLogP28.19
TPSA369.52 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003319.54
LogP ≤ 528.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one with MolForge

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Related Compounds

3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium)
CID 161064342
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one
CID 168887039
ethyl 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10687624
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
8-methyl-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
CID 162604045
ethyl 4-oxo-6-[4-(trifluoromethoxy)phenyl]-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 165401365
ethyl 5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxylate
CID 66771917
[6-methyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]urea
CID 149159039
3-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091587
ethyl 2-[[2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]acetate
CID 16807921
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one?
The IUPAC name of 8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one (CID 157075363) is 8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one is C.C/C=C/C(C)=O.CCOC(=O)CC(C)=O.CCOC(=O)c1ccc(C)nc1C.CI.CI.CI.CI.CI.CI.CI.CI.O=c1[nH]cc(Br)c2nc(C(F)(F)F)ccc12.O=c1[nH]ccc2nc(C(F)(F)F)ccc12.O=c1c2ccc(C(F)(F)F)nc2c(-c2ccc(F)cc2)cn1-c1ccc(OC(F)(F)F)cc1.O=c1c2ccc(C(F)(F)F)nc2c(Br)cn1-c1ccc(OC(F)(F)F)cc1.OB(O)c1ccc(F)cc1.OB(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one?
The InChIKey is ACXIQIBGNJSYOQ-RDZOAZEZSA-N. The full InChI is InChI=1S/C22H11F7N2O2.C16H7BrF6N2O2.C10H13NO2.C9H4BrF3N2O.C9H5F3N2O.C7H6BF3O3.C6H6BFO2.C6H10O3.C5H8O.8CH3I.CH4/c23-13-3-1-12(2-4-13)17-11-31(14-5-7-15(8-6-14)33-22(27,28)29)20(32)16-9-10-18(21(24,25)26)30-19(16)17;17-11-7-25(8-1-3-9(4-2-8)27-16(21,22)23)14(26)10-5-6-12(15(18,19)20)24-13(10)11;1-4-13-10(12)9-6-5-7(2)11-8(9)3;10-5-3-14-8(16)4-1-2-6(9(11,12)13)15-7(4)5;10-9(11,12)7-2-1-5-6(14-7)3-4-13-8(5)15;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;8-6-3-1-5(2-4-6)7(9)10;1-3-9-6(8)4-5(2)7;1-3-4-5(2)6;8*1-2;/h1-11H;1-7H;5-6H,4H2,1-3H3;1-3H,(H,14,16);1-4H,(H,13,15);1-4,12-13H;1-4,9-10H;3-4H2,1-2H3;3-4H,1-2H3;8*1H3;1H4/b;;;;;;;;4-3+;;;;;;;;;.
What are the key properties of 8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one?
8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one has a molecular weight of 3319.54 g/mol, XLogP of 28.19, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;8-bromo-2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one;ethyl 2,6-dimethylpyridine-3-carboxylate;ethyl 3-oxobutanoate;(4-fluorophenyl)boronic acid;8-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,6-naphthyridin-5-one;iodomethane;methane;(E)-pent-3-en-2-one;[4-(trifluoromethoxy)phenyl]boronic acid;2-(trifluoromethyl)-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 157075363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).