3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione

C282H249F22N51O17S — CID 163923996

IUPAC3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione
SMILESCC(=O)Nc1ccnc(Nc2cc(C(=O)Nc3cc(-n4ccc(C)c4)cc(C(F)(F)F)c3)ccc2C)n1.CCCCc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4ccccc4)n3)c2)cc(-n2cnc(C)c2)c1.Cc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1.Cc1ccc(C(=O)Nc2cccc(C(C)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccn(-c2cc(CN3CCCC[C@H]3C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(N3C(=O)c4cc(C)c(Nc5nccc(-c6cccnc6)n5)cc4C3=O)cc(C(F)(F)F)c2)c1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(OCc4ccccc4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NS(=O)(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C36H35FN6O3.C35H36FN7O.C32H32N6O.C30H21F3N6O2.C28H23F3N6O2S.C26H23F3N6O2.C26H22F3N3O2.C25H20F3N3O2.C25H21F2N5O.C19H16F3N3O/c1-23-13-16-42(21-23)30-18-25(22-43-15-4-3-5-33(43)35(45)46)17-29(20-30)39-34(44)27-7-6-24(2)32(19-27)41-36-38-14-12-31(40-36)26-8-10-28(37)11-9-26;1-23-12-15-43(20-23)31-17-25(21-42-14-3-4-29(37)22-42)16-30(19-31)39-34(44)27-6-5-24(2)33(18-27)41-35-38-13-11-32(40-35)26-7-9-28(36)10-8-26;1-4-5-9-24-16-27(19-28(17-24)38-20-23(3)34-21-38)35-31(39)26-13-12-22(2)30(18-26)37-32-33-15-14-29(36-32)25-10-7-6-8-11-25;1-17-6-9-38(16-17)21-11-20(30(31,32)33)12-22(13-21)39-27(40)23-10-18(2)26(14-24(23)28(39)41)37-29-35-8-5-25(36-29)19-4-3-7-34-15-19;1-18-8-9-24(15-26(18)35-27-32-11-10-25(34-27)20-6-4-3-5-7-20)40(38,39)36-22-12-21(28(29,30)31)13-23(14-22)37-16-19(2)33-17-37;1-15-7-9-35(14-15)21-12-19(26(27,28)29)11-20(13-21)32-24(37)18-5-4-16(2)22(10-18)33-25-30-8-6-23(34-25)31-17(3)36;1-17-8-9-20(10-24(17)34-15-19-6-4-3-5-7-19)25(33)31-22-11-21(26(27,28)29)12-23(13-22)32-14-18(2)30-16-32;1-16-8-9-18(10-23(16)33-22-6-4-3-5-7-22)24(32)30-20-11-19(25(26,27)28)12-21(13-20)31-14-17(2)29-15-31;1-16-8-9-17(23(33)30-20-7-3-6-19(14-20)25(2,26)27)13-22(16)32-24-29-12-10-21(31-24)18-5-4-11-28-15-18;1-12-3-5-14(6-4-12)18(26)24-16-7-15(19(20,21)22)8-17(9-16)25-10-13(2)23-11-25/h6-14,16-21,33H,3-5,15,22H2,1-2H3,(H,39,44)(H,45,46)(H,38,40,41);5-13,15-20,29H,3-4,14,21-22,37H2,1-2H3,(H,39,44)(H,38,40,41);6-8,10-21H,4-5,9H2,1-3H3,(H,35,39)(H,33,36,37);3-16H,1-2H3,(H,35,36,37);3-17,36H,1-2H3,(H,32,34,35);4-14H,1-3H3,(H,32,37)(H2,30,31,33,34,36);3-14,16H,15H2,1-2H3,(H,31,33);3-15H,1-2H3,(H,30,32);3-15H,1-2H3,(H,30,33)(H,29,31,32);3-11H,1-2H3,(H,24,26)/t33-;29-;;;;;;;;/m00......../s1
InChIKeyRCWHNUPPUHSAJP-NRUKVHFBSA-N
MW5074.46 g/mol
LogP63.50
Rot. Bonds64

About 3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione

3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione (PubChem CID 163923996) has the molecular formula C282H249F22N51O17S and a molecular weight of 5074.46 g/mol. Its IUPAC name is 3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione
PubChem CID163923996
Molecular FormulaC282H249F22N51O17S
Molecular Weight5074.46 g/mol
Exact Mass5070.96
IUPAC Name3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione
SMILESCC(=O)Nc1ccnc(Nc2cc(C(=O)Nc3cc(-n4ccc(C)c4)cc(C(F)(F)F)c3)ccc2C)n1.CCCCc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4ccccc4)n3)c2)cc(-n2cnc(C)c2)c1.Cc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1.Cc1ccc(C(=O)Nc2cccc(C(C)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccn(-c2cc(CN3CCCC[C@H]3C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(N3C(=O)c4cc(C)c(Nc5nccc(-c6cccnc6)n5)cc4C3=O)cc(C(F)(F)F)c2)c1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(OCc4ccccc4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NS(=O)(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C36H35FN6O3.C35H36FN7O.C32H32N6O.C30H21F3N6O2.C28H23F3N6O2S.C26H23F3N6O2.C26H22F3N3O2.C25H20F3N3O2.C25H21F2N5O.C19H16F3N3O/c1-23-13-16-42(21-23)30-18-25(22-43-15-4-3-5-33(43)35(45)46)17-29(20-30)39-34(44)27-7-6-24(2)32(19-27)41-36-38-14-12-31(40-36)26-8-10-28(37)11-9-26;1-23-12-15-43(20-23)31-17-25(21-42-14-3-4-29(37)22-42)16-30(19-31)39-34(44)27-6-5-24(2)33(18-27)41-35-38-13-11-32(40-35)26-7-9-28(36)10-8-26;1-4-5-9-24-16-27(19-28(17-24)38-20-23(3)34-21-38)35-31(39)26-13-12-22(2)30(18-26)37-32-33-15-14-29(36-32)25-10-7-6-8-11-25;1-17-6-9-38(16-17)21-11-20(30(31,32)33)12-22(13-21)39-27(40)23-10-18(2)26(14-24(23)28(39)41)37-29-35-8-5-25(36-29)19-4-3-7-34-15-19;1-18-8-9-24(15-26(18)35-27-32-11-10-25(34-27)20-6-4-3-5-7-20)40(38,39)36-22-12-21(28(29,30)31)13-23(14-22)37-16-19(2)33-17-37;1-15-7-9-35(14-15)21-12-19(26(27,28)29)11-20(13-21)32-24(37)18-5-4-16(2)22(10-18)33-25-30-8-6-23(34-25)31-17(3)36;1-17-8-9-20(10-24(17)34-15-19-6-4-3-5-7-19)25(33)31-22-11-21(26(27,28)29)12-23(13-22)32-14-18(2)30-16-32;1-16-8-9-18(10-23(16)33-22-6-4-3-5-7-22)24(32)30-20-11-19(25(26,27)28)12-21(13-20)31-14-17(2)29-15-31;1-16-8-9-17(23(33)30-20-7-3-6-19(14-20)25(2,26)27)13-22(16)32-24-29-12-10-21(31-24)18-5-4-11-28-15-18;1-12-3-5-14(6-4-12)18(26)24-16-7-15(19(20,21)22)8-17(9-16)25-10-13(2)23-11-25/h6-14,16-21,33H,3-5,15,22H2,1-2H3,(H,39,44)(H,45,46)(H,38,40,41);5-13,15-20,29H,3-4,14,21-22,37H2,1-2H3,(H,39,44)(H,38,40,41);6-8,10-21H,4-5,9H2,1-3H3,(H,35,39)(H,33,36,37);3-16H,1-2H3,(H,35,36,37);3-17,36H,1-2H3,(H,32,34,35);4-14H,1-3H3,(H,32,37)(H2,30,31,33,34,36);3-14,16H,15H2,1-2H3,(H,31,33);3-15H,1-2H3,(H,30,32);3-15H,1-2H3,(H,30,33)(H,29,31,32);3-11H,1-2H3,(H,24,26)/t33-;29-;;;;;;;;/m00......../s1
InChIKeyRCWHNUPPUHSAJP-NRUKVHFBSA-N
XLogP63.50
TPSA832.98 Ų
H-Bond Donors19
H-Bond Acceptors56
Rotatable Bonds64
Heavy Atoms373
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005074.46
LogP ≤ 563.50
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1056

Analyze 3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione with MolForge

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What is the IUPAC name of 3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione?
The IUPAC name of 3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione (CID 163923996) is 3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione.
What is the SMILES notation for 3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione?
The canonical SMILES for 3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione is CC(=O)Nc1ccnc(Nc2cc(C(=O)Nc3cc(-n4ccc(C)c4)cc(C(F)(F)F)c3)ccc2C)n1.CCCCc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4ccccc4)n3)c2)cc(-n2cnc(C)c2)c1.Cc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1.Cc1ccc(C(=O)Nc2cccc(C(C)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccn(-c2cc(CN3CCCC[C@H]3C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(N3C(=O)c4cc(C)c(Nc5nccc(-c6cccnc6)n5)cc4C3=O)cc(C(F)(F)F)c2)c1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(OCc4ccccc4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NS(=O)(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione?
The InChIKey is RCWHNUPPUHSAJP-NRUKVHFBSA-N. The full InChI is InChI=1S/C36H35FN6O3.C35H36FN7O.C32H32N6O.C30H21F3N6O2.C28H23F3N6O2S.C26H23F3N6O2.C26H22F3N3O2.C25H20F3N3O2.C25H21F2N5O.C19H16F3N3O/c1-23-13-16-42(21-23)30-18-25(22-43-15-4-3-5-33(43)35(45)46)17-29(20-30)39-34(44)27-7-6-24(2)32(19-27)41-36-38-14-12-31(40-36)26-8-10-28(37)11-9-26;1-23-12-15-43(20-23)31-17-25(21-42-14-3-4-29(37)22-42)16-30(19-31)39-34(44)27-6-5-24(2)33(18-27)41-35-38-13-11-32(40-35)26-7-9-28(36)10-8-26;1-4-5-9-24-16-27(19-28(17-24)38-20-23(3)34-21-38)35-31(39)26-13-12-22(2)30(18-26)37-32-33-15-14-29(36-32)25-10-7-6-8-11-25;1-17-6-9-38(16-17)21-11-20(30(31,32)33)12-22(13-21)39-27(40)23-10-18(2)26(14-24(23)28(39)41)37-29-35-8-5-25(36-29)19-4-3-7-34-15-19;1-18-8-9-24(15-26(18)35-27-32-11-10-25(34-27)20-6-4-3-5-7-20)40(38,39)36-22-12-21(28(29,30)31)13-23(14-22)37-16-19(2)33-17-37;1-15-7-9-35(14-15)21-12-19(26(27,28)29)11-20(13-21)32-24(37)18-5-4-16(2)22(10-18)33-25-30-8-6-23(34-25)31-17(3)36;1-17-8-9-20(10-24(17)34-15-19-6-4-3-5-7-19)25(33)31-22-11-21(26(27,28)29)12-23(13-22)32-14-18(2)30-16-32;1-16-8-9-18(10-23(16)33-22-6-4-3-5-7-22)24(32)30-20-11-19(25(26,27)28)12-21(13-20)31-14-17(2)29-15-31;1-16-8-9-17(23(33)30-20-7-3-6-19(14-20)25(2,26)27)13-22(16)32-24-29-12-10-21(31-24)18-5-4-11-28-15-18;1-12-3-5-14(6-4-12)18(26)24-16-7-15(19(20,21)22)8-17(9-16)25-10-13(2)23-11-25/h6-14,16-21,33H,3-5,15,22H2,1-2H3,(H,39,44)(H,45,46)(H,38,40,41);5-13,15-20,29H,3-4,14,21-22,37H2,1-2H3,(H,39,44)(H,38,40,41);6-8,10-21H,4-5,9H2,1-3H3,(H,35,39)(H,33,36,37);3-16H,1-2H3,(H,35,36,37);3-17,36H,1-2H3,(H,32,34,35);4-14H,1-3H3,(H,32,37)(H2,30,31,33,34,36);3-14,16H,15H2,1-2H3,(H,31,33);3-15H,1-2H3,(H,30,32);3-15H,1-2H3,(H,30,33)(H,29,31,32);3-11H,1-2H3,(H,24,26)/t33-;29-;;;;;;;;/m00......../s1.
What are the key properties of 3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione?
3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione has a molecular weight of 5074.46 g/mol, XLogP of 63.50, 64 rotatable bonds, 19 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetamidopyrimidin-2-yl)amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-(1,1-difluoroethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide;5-methyl-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(4-pyridin-3-ylpyrimidin-2-yl)amino]isoindole-1,3-dione is sourced from PubChem (CID 163923996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).