1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione

C167H143F4N11O22S6 — CID 160641585

IUPAC1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESCN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.COc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1.Cc1cccnc1C(=O)CCC(=O)c1ccc2occc2c1.Cc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ccccc1CO)c1ccc2[nH]ncc2c1.O=C(CCC(=O)c1ccccc1CO)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1F)c1ccc2sccc2c1
InChIInChI=1S/C21H21NO2S.C20H21N3O2.C19H16O3S.C18H12F3NO2S.C18H16N2O3.C18H15NO3S.C18H15NO3.C18H15NO2S.C17H12FNO2S/c1-22(2)14-17-5-3-4-6-18(17)20(24)9-8-19(23)15-7-10-21-16(13-15)11-12-25-21;1-23(2)13-15-5-3-4-6-17(15)20(25)10-9-19(24)14-7-8-18-16(11-14)12-21-22-18;20-12-15-3-1-2-4-16(15)18(22)7-6-17(21)13-5-8-19-14(11-13)9-10-23-19;19-18(20,21)13-2-1-8-22-17(13)15(24)5-4-14(23)11-3-6-16-12(10-11)7-9-25-16;21-11-13-3-1-2-4-15(13)18(23)8-7-17(22)12-5-6-16-14(9-12)10-19-20-16;1-22-16-3-2-9-19-18(16)15(21)6-5-14(20)12-4-7-17-13(11-12)8-10-23-17;2*1-12-3-2-9-19-18(12)16(21)6-5-15(20)13-4-7-17-14(11-13)8-10-22-17;18-13-2-1-8-19-17(13)15(21)5-4-14(20)11-3-6-16-12(10-11)7-9-22-16/h3-7,10-13H,8-9,14H2,1-2H3;3-8,11-12H,9-10,13H2,1-2H3,(H,21,22);1-5,8-11,20H,6-7,12H2;1-3,6-10H,4-5H2;1-6,9-10,21H,7-8,11H2,(H,19,20);2-4,7-11H,5-6H2,1H3;2*2-4,7-11H,5-6H2,1H3;1-3,6-10H,4-5H2
InChIKeyRJGAKQTZJGLBEG-UHFFFAOYSA-N
MW2924.43 g/mol
LogP37.44
Rot. Bonds52

About 1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione

1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione (PubChem CID 160641585) has the molecular formula C167H143F4N11O22S6 and a molecular weight of 2924.43 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
PubChem CID160641585
Molecular FormulaC167H143F4N11O22S6
Molecular Weight2924.43 g/mol
Exact Mass2921.87
IUPAC Name1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESCN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.COc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1.Cc1cccnc1C(=O)CCC(=O)c1ccc2occc2c1.Cc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ccccc1CO)c1ccc2[nH]ncc2c1.O=C(CCC(=O)c1ccccc1CO)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1F)c1ccc2sccc2c1
InChIInChI=1S/C21H21NO2S.C20H21N3O2.C19H16O3S.C18H12F3NO2S.C18H16N2O3.C18H15NO3S.C18H15NO3.C18H15NO2S.C17H12FNO2S/c1-22(2)14-17-5-3-4-6-18(17)20(24)9-8-19(23)15-7-10-21-16(13-15)11-12-25-21;1-23(2)13-15-5-3-4-6-17(15)20(25)10-9-19(24)14-7-8-18-16(11-14)12-21-22-18;20-12-15-3-1-2-4-16(15)18(22)7-6-17(21)13-5-8-19-14(11-13)9-10-23-19;19-18(20,21)13-2-1-8-22-17(13)15(24)5-4-14(23)11-3-6-16-12(10-11)7-9-25-16;21-11-13-3-1-2-4-15(13)18(23)8-7-17(22)12-5-6-16-14(9-12)10-19-20-16;1-22-16-3-2-9-19-18(16)15(21)6-5-14(20)12-4-7-17-13(11-12)8-10-23-17;2*1-12-3-2-9-19-18(12)16(21)6-5-15(20)13-4-7-17-14(11-13)8-10-22-17;18-13-2-1-8-19-17(13)15(21)5-4-14(20)11-3-6-16-12(10-11)7-9-22-16/h3-7,10-13H,8-9,14H2,1-2H3;3-8,11-12H,9-10,13H2,1-2H3,(H,21,22);1-5,8-11,20H,6-7,12H2;1-3,6-10H,4-5H2;1-6,9-10,21H,7-8,11H2,(H,19,20);2-4,7-11H,5-6H2,1H3;2*2-4,7-11H,5-6H2,1H3;1-3,6-10H,4-5H2
InChIKeyRJGAKQTZJGLBEG-UHFFFAOYSA-N
XLogP37.44
TPSA498.38 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds52
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002924.43
LogP ≤ 537.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Analyze 1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 157307724
6-(1-benzofuran-2-yl)pyridine-2-carbaldehyde;6-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbaldehyde;2-ethenyl-6-[2-(trifluoromethyl)phenyl]pyridine;2-ethenyl-6-[4-(trifluoromethyl)phenyl]pyridine;2-(furan-2-yl)pyridine-3-carbaldehyde;2-(furan-3-yl)pyridine-3-carbaldehyde;6-(furan-2-yl)pyridine-2-carbaldehyde;6-(furan-3-yl)pyridine-2-carbaldehyde;2-(1H-pyrazol-5-yl)pyridine-3-carbaldehyde;2-thiophen-3-ylpyridine-3-carbaldehyde;2-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;2-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;2-[5-(trifluoromethyl)thiophen-2-yl]pyridine-3-carbaldehyde
CID 159638819
1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-3-yl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-3-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-3-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indazol-3-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-3-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 159670457
1-(1-Benzofuran-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 159936093
1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 160069404
(2S)-4-(1-benzothiophen-3-yl)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(1H-indazol-5-yl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(5-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-furo[3,2-c]pyridin-3-yl-4-oxobutanamide
CID 161620629
1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-3-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indazol-3-yl)butane-1,4-dione;1-(1H-indazol-3-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-3-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indazol-3-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 161731262
2-(1-benzofuran-2-yl)-6-ethenylpyridine;2-[3-(1,1-difluoroethyl)phenyl]pyridine-3-carbaldehyde;6-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbaldehyde;2-[5-(1,1-difluoroethyl)thiophen-2-yl]pyridine-3-carbaldehyde;2-ethenyl-6-(furan-2-yl)pyridine;2-ethenyl-6-(furan-3-yl)pyridine;2-ethenyl-6-[2-(trifluoromethyl)phenyl]pyridine;2-ethenyl-6-[4-(trifluoromethyl)phenyl]pyridine;2-(furan-2-yl)pyridine-3-carbaldehyde;2-(furan-3-yl)pyridine-3-carbaldehyde;2-(1H-pyrazol-5-yl)pyridine-3-carbaldehyde;2-thiophen-3-ylpyridine-3-carbaldehyde;2-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 162168779
1-(1-benzofuran-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-3-yl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-3-yl)butane-1,4-dione
CID 157478108
1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(1H-indazol-6-yl)-1H-isoindol-5-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 161001736

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
The IUPAC name of 1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione (CID 160641585) is 1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
The canonical SMILES for 1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione is CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.COc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1.Cc1cccnc1C(=O)CCC(=O)c1ccc2occc2c1.Cc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ccccc1CO)c1ccc2[nH]ncc2c1.O=C(CCC(=O)c1ccccc1CO)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1F)c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
The InChIKey is RJGAKQTZJGLBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S.C20H21N3O2.C19H16O3S.C18H12F3NO2S.C18H16N2O3.C18H15NO3S.C18H15NO3.C18H15NO2S.C17H12FNO2S/c1-22(2)14-17-5-3-4-6-18(17)20(24)9-8-19(23)15-7-10-21-16(13-15)11-12-25-21;1-23(2)13-15-5-3-4-6-17(15)20(25)10-9-19(24)14-7-8-18-16(11-14)12-21-22-18;20-12-15-3-1-2-4-16(15)18(22)7-6-17(21)13-5-8-19-14(11-13)9-10-23-19;19-18(20,21)13-2-1-8-22-17(13)15(24)5-4-14(23)11-3-6-16-12(10-11)7-9-25-16;21-11-13-3-1-2-4-15(13)18(23)8-7-17(22)12-5-6-16-14(9-12)10-19-20-16;1-22-16-3-2-9-19-18(16)15(21)6-5-14(20)12-4-7-17-13(11-12)8-10-23-17;2*1-12-3-2-9-19-18(12)16(21)6-5-15(20)13-4-7-17-14(11-13)8-10-22-17;18-13-2-1-8-19-17(13)15(21)5-4-14(20)11-3-6-16-12(10-11)7-9-22-16/h3-7,10-13H,8-9,14H2,1-2H3;3-8,11-12H,9-10,13H2,1-2H3,(H,21,22);1-5,8-11,20H,6-7,12H2;1-3,6-10H,4-5H2;1-6,9-10,21H,7-8,11H2,(H,19,20);2-4,7-11H,5-6H2,1H3;2*2-4,7-11H,5-6H2,1H3;1-3,6-10H,4-5H2.
What are the key properties of 1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione has a molecular weight of 2924.43 g/mol, XLogP of 37.44, 52 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-(hydroxymethyl)phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione is sourced from PubChem (CID 160641585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).