4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

C237H266F4N48O34 — CID 157420550

IUPAC4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)CC6CCCCC6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)CCC(C)(C)C)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)CCC(F)(F)F)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)[C@@H](C)c6ccccc6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)[C@@H](O)CC(C)C)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)[C@H]6CCCO6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)c6ccc(F)cc6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)c6ccccc6)CC5)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C32H34N6O4.C31H38N6O4.C30H29FN6O4.C30H30N6O4.C30H38N6O4.C29H36N6O5.C28H32N6O5.C27H29F3N6O4/c1-20-11-12-27(29(39)35-20)38-31(41)25-9-6-10-26(28(25)32(38)42)33-17-22-18-34-37(19-22)24-13-15-36(16-14-24)30(40)21(2)23-7-4-3-5-8-23;1-20-10-11-26(29(39)34-20)37-30(40)24-8-5-9-25(28(24)31(37)41)32-17-22-18-33-36(19-22)23-12-14-35(15-13-23)27(38)16-21-6-3-2-4-7-21;1-18-5-10-25(27(38)34-18)37-29(40)23-3-2-4-24(26(23)30(37)41)32-15-19-16-33-36(17-19)22-11-13-35(14-12-22)28(39)20-6-8-21(31)9-7-20;1-19-10-11-25(27(37)33-19)36-29(39)23-8-5-9-24(26(23)30(36)40)31-16-20-17-32-35(18-20)22-12-14-34(15-13-22)28(38)21-6-3-2-4-7-21;1-19-8-9-24(27(38)33-19)36-28(39)22-6-5-7-23(26(22)29(36)40)31-16-20-17-32-35(18-20)21-11-14-34(15-12-21)25(37)10-13-30(2,3)4;1-17(2)13-24(36)28(39)33-11-9-20(10-12-33)34-16-19(15-31-34)14-30-22-6-4-5-21-25(22)29(40)35(27(21)38)23-8-7-18(3)32-26(23)37;1-17-7-8-22(25(35)31-17)34-26(36)20-4-2-5-21(24(20)28(34)38)29-14-18-15-30-33(16-18)19-9-11-32(12-10-19)27(37)23-6-3-13-39-23;1-16-5-6-21(24(38)33-16)36-25(39)19-3-2-4-20(23(19)26(36)40)31-13-17-14-32-35(15-17)18-8-11-34(12-9-18)22(37)7-10-27(28,29)30/h3-10,18-19,21,24,27,33H,1,11-17H2,2H3,(H,35,39);5,8-9,18-19,21,23,26,32H,1-4,6-7,10-17H2,(H,34,39);2-4,6-9,16-17,22,25,32H,1,5,10-15H2,(H,34,38);2-9,17-18,22,25,31H,1,10-16H2,(H,33,37);5-7,17-18,21,24,31H,1,8-16H2,2-4H3,(H,33,38);4-6,15-17,20,23-24,30,36H,3,7-14H2,1-2H3,(H,32,37);2,4-5,15-16,19,22-23,29H,1,3,6-14H2,(H,31,35);2-4,14-15,18,21,31H,1,5-13H2,(H,33,38)/t21-,27?;;;;;23?,24-;22?,23-;/m0....01./s1
InChIKeyBPISVQJPQIRDRD-PXVJHNHRSA-N
MW4407.03 g/mol
LogP26.67
Rot. Bonds54

About 4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 157420550) has the molecular formula C237H266F4N48O34 and a molecular weight of 4407.03 g/mol. Its IUPAC name is 4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
PubChem CID157420550
Molecular FormulaC237H266F4N48O34
Molecular Weight4407.03 g/mol
Exact Mass4404.05
IUPAC Name4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)CC6CCCCC6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)CCC(C)(C)C)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)CCC(F)(F)F)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)[C@@H](C)c6ccccc6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)[C@@H](O)CC(C)C)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)[C@H]6CCCO6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)c6ccc(F)cc6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)c6ccccc6)CC5)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C32H34N6O4.C31H38N6O4.C30H29FN6O4.C30H30N6O4.C30H38N6O4.C29H36N6O5.C28H32N6O5.C27H29F3N6O4/c1-20-11-12-27(29(39)35-20)38-31(41)25-9-6-10-26(28(25)32(38)42)33-17-22-18-34-37(19-22)24-13-15-36(16-14-24)30(40)21(2)23-7-4-3-5-8-23;1-20-10-11-26(29(39)34-20)37-30(40)24-8-5-9-25(28(24)31(37)41)32-17-22-18-33-36(19-22)23-12-14-35(15-13-23)27(38)16-21-6-3-2-4-7-21;1-18-5-10-25(27(38)34-18)37-29(40)23-3-2-4-24(26(23)30(37)41)32-15-19-16-33-36(17-19)22-11-13-35(14-12-22)28(39)20-6-8-21(31)9-7-20;1-19-10-11-25(27(37)33-19)36-29(39)23-8-5-9-24(26(23)30(36)40)31-16-20-17-32-35(18-20)22-12-14-34(15-13-22)28(38)21-6-3-2-4-7-21;1-19-8-9-24(27(38)33-19)36-28(39)22-6-5-7-23(26(22)29(36)40)31-16-20-17-32-35(18-20)21-11-14-34(15-12-21)25(37)10-13-30(2,3)4;1-17(2)13-24(36)28(39)33-11-9-20(10-12-33)34-16-19(15-31-34)14-30-22-6-4-5-21-25(22)29(40)35(27(21)38)23-8-7-18(3)32-26(23)37;1-17-7-8-22(25(35)31-17)34-26(36)20-4-2-5-21(24(20)28(34)38)29-14-18-15-30-33(16-18)19-9-11-32(12-10-19)27(37)23-6-3-13-39-23;1-16-5-6-21(24(38)33-16)36-25(39)19-3-2-4-20(23(19)26(36)40)31-13-17-14-32-35(15-17)18-8-11-34(12-9-18)22(37)7-10-27(28,29)30/h3-10,18-19,21,24,27,33H,1,11-17H2,2H3,(H,35,39);5,8-9,18-19,21,23,26,32H,1-4,6-7,10-17H2,(H,34,39);2-4,6-9,16-17,22,25,32H,1,5,10-15H2,(H,34,38);2-9,17-18,22,25,31H,1,10-16H2,(H,33,37);5-7,17-18,21,24,31H,1,8-16H2,2-4H3,(H,33,38);4-6,15-17,20,23-24,30,36H,3,7-14H2,1-2H3,(H,32,37);2,4-5,15-16,19,22-23,29H,1,3,6-14H2,(H,31,35);2-4,14-15,18,21,31H,1,5-13H2,(H,33,38)/t21-,27?;;;;;23?,24-;22?,23-;/m0....01./s1
InChIKeyBPISVQJPQIRDRD-PXVJHNHRSA-N
XLogP26.67
TPSA962.58 Ų
H-Bond Donors17
H-Bond Acceptors58
Rotatable Bonds54
Heavy Atoms323
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004407.03
LogP ≤ 526.67
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1058

Analyze 4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione with MolForge

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What is the IUPAC name of 4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
The IUPAC name of 4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (CID 157420550) is 4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.
What is the SMILES notation for 4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
The canonical SMILES for 4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)CC6CCCCC6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)CCC(C)(C)C)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)CCC(F)(F)F)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)[C@@H](C)c6ccccc6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)[C@@H](O)CC(C)C)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)[C@H]6CCCO6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)c6ccc(F)cc6)CC5)c4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)c6ccccc6)CC5)c4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
The InChIKey is BPISVQJPQIRDRD-PXVJHNHRSA-N. The full InChI is InChI=1S/C32H34N6O4.C31H38N6O4.C30H29FN6O4.C30H30N6O4.C30H38N6O4.C29H36N6O5.C28H32N6O5.C27H29F3N6O4/c1-20-11-12-27(29(39)35-20)38-31(41)25-9-6-10-26(28(25)32(38)42)33-17-22-18-34-37(19-22)24-13-15-36(16-14-24)30(40)21(2)23-7-4-3-5-8-23;1-20-10-11-26(29(39)34-20)37-30(40)24-8-5-9-25(28(24)31(37)41)32-17-22-18-33-36(19-22)23-12-14-35(15-13-23)27(38)16-21-6-3-2-4-7-21;1-18-5-10-25(27(38)34-18)37-29(40)23-3-2-4-24(26(23)30(37)41)32-15-19-16-33-36(17-19)22-11-13-35(14-12-22)28(39)20-6-8-21(31)9-7-20;1-19-10-11-25(27(37)33-19)36-29(39)23-8-5-9-24(26(23)30(36)40)31-16-20-17-32-35(18-20)22-12-14-34(15-13-22)28(38)21-6-3-2-4-7-21;1-19-8-9-24(27(38)33-19)36-28(39)22-6-5-7-23(26(22)29(36)40)31-16-20-17-32-35(18-20)21-11-14-34(15-12-21)25(37)10-13-30(2,3)4;1-17(2)13-24(36)28(39)33-11-9-20(10-12-33)34-16-19(15-31-34)14-30-22-6-4-5-21-25(22)29(40)35(27(21)38)23-8-7-18(3)32-26(23)37;1-17-7-8-22(25(35)31-17)34-26(36)20-4-2-5-21(24(20)28(34)38)29-14-18-15-30-33(16-18)19-9-11-32(12-10-19)27(37)23-6-3-13-39-23;1-16-5-6-21(24(38)33-16)36-25(39)19-3-2-4-20(23(19)26(36)40)31-13-17-14-32-35(15-17)18-8-11-34(12-9-18)22(37)7-10-27(28,29)30/h3-10,18-19,21,24,27,33H,1,11-17H2,2H3,(H,35,39);5,8-9,18-19,21,23,26,32H,1-4,6-7,10-17H2,(H,34,39);2-4,6-9,16-17,22,25,32H,1,5,10-15H2,(H,34,38);2-9,17-18,22,25,31H,1,10-16H2,(H,33,37);5-7,17-18,21,24,31H,1,8-16H2,2-4H3,(H,33,38);4-6,15-17,20,23-24,30,36H,3,7-14H2,1-2H3,(H,32,37);2,4-5,15-16,19,22-23,29H,1,3,6-14H2,(H,31,35);2-4,14-15,18,21,31H,1,5-13H2,(H,33,38)/t21-,27?;;;;;23?,24-;22?,23-;/m0....01./s1.
What are the key properties of 4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 4407.03 g/mol, XLogP of 26.67, 54 rotatable bonds, 17 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-benzoylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(2-cyclohexylacetyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[(2S)-2-hydroxy-4-methylpentanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 157420550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).