(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide

C164H176F7N23O18S4 — CID 158356099

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
SMILESCC(=O)CCc1ccc(-c2ccc(F)cc2)n1NC(N)=O.CC(C)[C@@H](NC(=O)C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1cccs1.CC(F)(F)c1cccc(C(=O)[C@@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)c1.COc1ccc(-c2ccc(CCC(=O)NCc3cccc(CS(C)(=O)=O)c3)o2)cc1.Cc1ccc(Cn2cc(CCCC(=O)O)c3ccccc32)cc1.Cc1cccc([C@H]2CCN(C(=O)CCCn3ccnc3C)C2)c1.Cc1nn(-c2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)c(C)c1C.O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H26N4O2S2.C23H25NO5S.C21H19F3N2O3.C21H20F2N4O2.C21H24FN5OS.C20H21NO2.C19H25N3O.C15H16FN3O2/c1-18(2)23(21-11-8-14-31-21)26-22(29)17-32(30)16-19-15-25-28(20-9-4-3-5-10-20)24(19)27-12-6-7-13-27;1-28-20-8-6-19(7-9-20)22-12-10-21(29-22)11-13-23(25)24-15-17-4-3-5-18(14-17)16-30(2,26)27;22-21(23,24)16-2-1-3-17(13-16)25-8-10-26(11-9-25)20(27)7-5-15-4-6-18-19(12-15)29-14-28-18;1-21(22,23)16-7-2-5-14(11-16)19(28)15-6-3-9-26(13-15)20(29)17-12-18-24-8-4-10-27(18)25-17;1-14-15(2)24-27(16(14)3)21-23-18(13-29-21)12-20(28)26-10-8-25(9-11-26)19-6-4-17(22)5-7-19;1-15-9-11-16(12-10-15)13-21-14-17(5-4-8-20(22)23)18-6-2-3-7-19(18)21;1-15-5-3-6-17(13-15)18-8-11-22(14-18)19(23)7-4-10-21-12-9-20-16(21)2;1-10(20)2-7-13-8-9-14(19(13)18-15(17)21)11-3-5-12(16)6-4-11/h3-15,18,23H,16-17H2,1-2H3,(H,26,29);3-10,12,14H,11,13,15-16H2,1-2H3,(H,24,25);1-7,12-13H,8-11,14H2;2,4-5,7-8,10-12,15H,3,6,9,13H2,1H3;4-7,13H,8-12H2,1-3H3;2-3,6-7,9-12,14H,4-5,8,13H2,1H3,(H,22,23);3,5-6,9,12-13,18H,4,7-8,10-11,14H2,1-2H3;3-6,8-9H,2,7H2,1H3,(H3,17,18,21)/b;;7-5+;;;;;/t23-,32+;;;15-;;;18-;/m1..1..0./s1
InChIKeyGSWZPQFKGZBRQJ-GKZJVVGNSA-N
MW3018.61 g/mol
LogP29.03
Rot. Bonds45

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide (PubChem CID 158356099) has the molecular formula C164H176F7N23O18S4 and a molecular weight of 3018.61 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
PubChem CID158356099
Molecular FormulaC164H176F7N23O18S4
Molecular Weight3018.61 g/mol
Exact Mass3016.23
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
SMILESCC(=O)CCc1ccc(-c2ccc(F)cc2)n1NC(N)=O.CC(C)[C@@H](NC(=O)C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1cccs1.CC(F)(F)c1cccc(C(=O)[C@@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)c1.COc1ccc(-c2ccc(CCC(=O)NCc3cccc(CS(C)(=O)=O)c3)o2)cc1.Cc1ccc(Cn2cc(CCCC(=O)O)c3ccccc32)cc1.Cc1cccc([C@H]2CCN(C(=O)CCCn3ccnc3C)C2)c1.Cc1nn(-c2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)c(C)c1C.O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H26N4O2S2.C23H25NO5S.C21H19F3N2O3.C21H20F2N4O2.C21H24FN5OS.C20H21NO2.C19H25N3O.C15H16FN3O2/c1-18(2)23(21-11-8-14-31-21)26-22(29)17-32(30)16-19-15-25-28(20-9-4-3-5-10-20)24(19)27-12-6-7-13-27;1-28-20-8-6-19(7-9-20)22-12-10-21(29-22)11-13-23(25)24-15-17-4-3-5-18(14-17)16-30(2,26)27;22-21(23,24)16-2-1-3-17(13-16)25-8-10-26(11-9-25)20(27)7-5-15-4-6-18-19(12-15)29-14-28-18;1-21(22,23)16-7-2-5-14(11-16)19(28)15-6-3-9-26(13-15)20(29)17-12-18-24-8-4-10-27(18)25-17;1-14-15(2)24-27(16(14)3)21-23-18(13-29-21)12-20(28)26-10-8-25(9-11-26)19-6-4-17(22)5-7-19;1-15-9-11-16(12-10-15)13-21-14-17(5-4-8-20(22)23)18-6-2-3-7-19(18)21;1-15-5-3-6-17(13-15)18-8-11-22(14-18)19(23)7-4-10-21-12-9-20-16(21)2;1-10(20)2-7-13-8-9-14(19(13)18-15(17)21)11-3-5-12(16)6-4-11/h3-15,18,23H,16-17H2,1-2H3,(H,26,29);3-10,12,14H,11,13,15-16H2,1-2H3,(H,24,25);1-7,12-13H,8-11,14H2;2,4-5,7-8,10-12,15H,3,6,9,13H2,1H3;4-7,13H,8-12H2,1-3H3;2-3,6-7,9-12,14H,4-5,8,13H2,1H3,(H,22,23);3,5-6,9,12-13,18H,4,7-8,10-11,14H2,1-2H3;3-6,8-9H,2,7H2,1H3,(H3,17,18,21)/b;;7-5+;;;;;/t23-,32+;;;15-;;;18-;/m1..1..0./s1
InChIKeyGSWZPQFKGZBRQJ-GKZJVVGNSA-N
XLogP29.03
TPSA475.85 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds45
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003018.61
LogP ≤ 529.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide with MolForge

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Related Compounds

3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 158008332
(3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide
CID 159045756
(3R)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;3-[1-(carbamoylamino)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid;1-[3-(4-fluorophenyl)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine;1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(sulfamoylamino)phenyl]methyl]propanamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 159128693
(3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide
CID 159799819
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 161372843
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
CID 162082225

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide (CID 158356099) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide is CC(=O)CCc1ccc(-c2ccc(F)cc2)n1NC(N)=O.CC(C)[C@@H](NC(=O)C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1cccs1.CC(F)(F)c1cccc(C(=O)[C@@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)c1.COc1ccc(-c2ccc(CCC(=O)NCc3cccc(CS(C)(=O)=O)c3)o2)cc1.Cc1ccc(Cn2cc(CCCC(=O)O)c3ccccc32)cc1.Cc1cccc([C@H]2CCN(C(=O)CCCn3ccnc3C)C2)c1.Cc1nn(-c2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)c(C)c1C.O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide?
The InChIKey is GSWZPQFKGZBRQJ-GKZJVVGNSA-N. The full InChI is InChI=1S/C24H26N4O2S2.C23H25NO5S.C21H19F3N2O3.C21H20F2N4O2.C21H24FN5OS.C20H21NO2.C19H25N3O.C15H16FN3O2/c1-18(2)23(21-11-8-14-31-21)26-22(29)17-32(30)16-19-15-25-28(20-9-4-3-5-10-20)24(19)27-12-6-7-13-27;1-28-20-8-6-19(7-9-20)22-12-10-21(29-22)11-13-23(25)24-15-17-4-3-5-18(14-17)16-30(2,26)27;22-21(23,24)16-2-1-3-17(13-16)25-8-10-26(11-9-25)20(27)7-5-15-4-6-18-19(12-15)29-14-28-18;1-21(22,23)16-7-2-5-14(11-16)19(28)15-6-3-9-26(13-15)20(29)17-12-18-24-8-4-10-27(18)25-17;1-14-15(2)24-27(16(14)3)21-23-18(13-29-21)12-20(28)26-10-8-25(9-11-26)19-6-4-17(22)5-7-19;1-15-9-11-16(12-10-15)13-21-14-17(5-4-8-20(22)23)18-6-2-3-7-19(18)21;1-15-5-3-6-17(13-15)18-8-11-22(14-18)19(23)7-4-10-21-12-9-20-16(21)2;1-10(20)2-7-13-8-9-14(19(13)18-15(17)21)11-3-5-12(16)6-4-11/h3-15,18,23H,16-17H2,1-2H3,(H,26,29);3-10,12,14H,11,13,15-16H2,1-2H3,(H,24,25);1-7,12-13H,8-11,14H2;2,4-5,7-8,10-12,15H,3,6,9,13H2,1H3;4-7,13H,8-12H2,1-3H3;2-3,6-7,9-12,14H,4-5,8,13H2,1H3,(H,22,23);3,5-6,9,12-13,18H,4,7-8,10-11,14H2,1-2H3;3-6,8-9H,2,7H2,1H3,(H3,17,18,21)/b;;7-5+;;;;;/t23-,32+;;;15-;;;18-;/m1..1..0./s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide has a molecular weight of 3018.61 g/mol, XLogP of 29.03, 45 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide is sourced from PubChem (CID 158356099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).