(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine

C224H243Cl3F3N41O24S — CID 159696906

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine
SMILESC.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.CCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O.CCNC(=O)Nc1ccc2ncc(-c3cnn(CC(C)C)c3)nc2n1.COc1cc(C(=O)OC2=C(CC=C(C)C)C(=O)[C@@]3(C(=O)C(C)C)C(=O)[C@]2(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]3(C)CCC=C(C)C)cc(OC)c1OC.Cc1ccc([C@@H](CO)n2ccc(-c3ccnc(Nc4ccnn4C)n3)cc2=O)cc1F.Cc1cccc(C(CO)NC(=O)c2cc(-c3nc(Cc4ccc(F)cc4Cl)ncc3C)c[nH]2)c1.Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12.O=C(Nc1ccc2c(c1)C(c1ccncc1)=CC2)C1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.O=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C45H62O8.C35H35N7O2.C26H24ClFN4O2.C25H28FN5O3.C22H21FN6O2.C21H22Cl2N4O2.C18H13N7.C17H21N7O.C14H13NO4S.CH4/c1-27(2)16-15-22-43(11)33(19-17-28(3)4)26-44(23-21-30(7)8)40(53-41(48)32-24-35(50-12)37(52-14)36(25-32)51-13)34(20-18-29(5)6)39(47)45(43,42(44)49)38(46)31(9)10;43-33(42-20-18-41(19-21-42)30-7-3-27(4-8-30)34-37-13-1-14-38-34)24-40-17-12-28(23-40)35(44)39-29-6-2-25-5-9-31(32(25)22-29)26-10-15-36-16-11-26;1-15-4-3-5-18(8-15)23(14-33)31-26(34)22-9-19(13-29-22)25-16(2)12-30-24(32-25)10-17-6-7-20(28)11-21(17)27;26-19-12-18(13-23(19)33)28-25-27-8-7-20(29-25)17-11-21-24(34)31(10-4-9-30(21)14-17)22(15-32)16-5-2-1-3-6-16;1-14-3-4-16(11-17(14)23)19(13-30)29-10-7-15(12-21(29)31)18-5-8-24-22(26-18)27-20-6-9-25-28(20)2;1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13;19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11;1-4-18-17(25)23-15-6-5-13-16(22-15)21-14(8-19-13)12-7-20-24(10-12)9-11(2)3;1-2-5-15-13(16)12(20-14(15)17)7-9-3-4-10-11(6-9)19-8-18-10;/h16-18,21,24-25,31,33H,15,19-20,22-23,26H2,1-14H3;1-4,6-11,13-16,22,28H,5,12,17-21,23-24H2,(H,39,44);3-9,11-13,23,29,33H,10,14H2,1-2H3,(H,31,34);1-3,5-8,11,14,18-19,22-23,32-33H,4,9-10,12-13,15H2,(H,27,28,29);3-12,19,30H,13H2,1-2H3,(H,24,26,27);3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);1-10H,(H3,19,21,22,23);5-8,10-11H,4,9H2,1-3H3,(H2,18,21,22,23,25);3-4,6-7H,2,5,8H2,1H3;1H4/b;;;;;;;;12-7-;/t33-,43+,44+,45-;;;18-,19-,22+,23-;2*19-;;;;/m0..011..../s1
InChIKeyMXCWFEIHNJVFNR-YGCWVGAASA-N
MW4089.09 g/mol
LogP38.76
Rot. Bonds59

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine (PubChem CID 159696906) has the molecular formula C224H243Cl3F3N41O24S and a molecular weight of 4089.09 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine
PubChem CID159696906
Molecular FormulaC224H243Cl3F3N41O24S
Molecular Weight4089.09 g/mol
Exact Mass4084.78
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine
SMILESC.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.CCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O.CCNC(=O)Nc1ccc2ncc(-c3cnn(CC(C)C)c3)nc2n1.COc1cc(C(=O)OC2=C(CC=C(C)C)C(=O)[C@@]3(C(=O)C(C)C)C(=O)[C@]2(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]3(C)CCC=C(C)C)cc(OC)c1OC.Cc1ccc([C@@H](CO)n2ccc(-c3ccnc(Nc4ccnn4C)n3)cc2=O)cc1F.Cc1cccc(C(CO)NC(=O)c2cc(-c3nc(Cc4ccc(F)cc4Cl)ncc3C)c[nH]2)c1.Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12.O=C(Nc1ccc2c(c1)C(c1ccncc1)=CC2)C1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.O=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C45H62O8.C35H35N7O2.C26H24ClFN4O2.C25H28FN5O3.C22H21FN6O2.C21H22Cl2N4O2.C18H13N7.C17H21N7O.C14H13NO4S.CH4/c1-27(2)16-15-22-43(11)33(19-17-28(3)4)26-44(23-21-30(7)8)40(53-41(48)32-24-35(50-12)37(52-14)36(25-32)51-13)34(20-18-29(5)6)39(47)45(43,42(44)49)38(46)31(9)10;43-33(42-20-18-41(19-21-42)30-7-3-27(4-8-30)34-37-13-1-14-38-34)24-40-17-12-28(23-40)35(44)39-29-6-2-25-5-9-31(32(25)22-29)26-10-15-36-16-11-26;1-15-4-3-5-18(8-15)23(14-33)31-26(34)22-9-19(13-29-22)25-16(2)12-30-24(32-25)10-17-6-7-20(28)11-21(17)27;26-19-12-18(13-23(19)33)28-25-27-8-7-20(29-25)17-11-21-24(34)31(10-4-9-30(21)14-17)22(15-32)16-5-2-1-3-6-16;1-14-3-4-16(11-17(14)23)19(13-30)29-10-7-15(12-21(29)31)18-5-8-24-22(26-18)27-20-6-9-25-28(20)2;1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13;19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11;1-4-18-17(25)23-15-6-5-13-16(22-15)21-14(8-19-13)12-7-20-24(10-12)9-11(2)3;1-2-5-15-13(16)12(20-14(15)17)7-9-3-4-10-11(6-9)19-8-18-10;/h16-18,21,24-25,31,33H,15,19-20,22-23,26H2,1-14H3;1-4,6-11,13-16,22,28H,5,12,17-21,23-24H2,(H,39,44);3-9,11-13,23,29,33H,10,14H2,1-2H3,(H,31,34);1-3,5-8,11,14,18-19,22-23,32-33H,4,9-10,12-13,15H2,(H,27,28,29);3-12,19,30H,13H2,1-2H3,(H,24,26,27);3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);1-10H,(H3,19,21,22,23);5-8,10-11H,4,9H2,1-3H3,(H2,18,21,22,23,25);3-4,6-7H,2,5,8H2,1H3;1H4/b;;;;;;;;12-7-;/t33-,43+,44+,45-;;;18-,19-,22+,23-;2*19-;;;;/m0..011..../s1
InChIKeyMXCWFEIHNJVFNR-YGCWVGAASA-N
XLogP38.76
TPSA833.31 Ų
H-Bond Donors17
H-Bond Acceptors55
Rotatable Bonds59
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004089.09
LogP ≤ 538.76
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1055

Analyze (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine with MolForge

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What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine (CID 159696906) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine is C.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.CCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O.CCNC(=O)Nc1ccc2ncc(-c3cnn(CC(C)C)c3)nc2n1.COc1cc(C(=O)OC2=C(CC=C(C)C)C(=O)[C@@]3(C(=O)C(C)C)C(=O)[C@]2(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]3(C)CCC=C(C)C)cc(OC)c1OC.Cc1ccc([C@@H](CO)n2ccc(-c3ccnc(Nc4ccnn4C)n3)cc2=O)cc1F.Cc1cccc(C(CO)NC(=O)c2cc(-c3nc(Cc4ccc(F)cc4Cl)ncc3C)c[nH]2)c1.Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12.O=C(Nc1ccc2c(c1)C(c1ccncc1)=CC2)C1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.O=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine?
The InChIKey is MXCWFEIHNJVFNR-YGCWVGAASA-N. The full InChI is InChI=1S/C45H62O8.C35H35N7O2.C26H24ClFN4O2.C25H28FN5O3.C22H21FN6O2.C21H22Cl2N4O2.C18H13N7.C17H21N7O.C14H13NO4S.CH4/c1-27(2)16-15-22-43(11)33(19-17-28(3)4)26-44(23-21-30(7)8)40(53-41(48)32-24-35(50-12)37(52-14)36(25-32)51-13)34(20-18-29(5)6)39(47)45(43,42(44)49)38(46)31(9)10;43-33(42-20-18-41(19-21-42)30-7-3-27(4-8-30)34-37-13-1-14-38-34)24-40-17-12-28(23-40)35(44)39-29-6-2-25-5-9-31(32(25)22-29)26-10-15-36-16-11-26;1-15-4-3-5-18(8-15)23(14-33)31-26(34)22-9-19(13-29-22)25-16(2)12-30-24(32-25)10-17-6-7-20(28)11-21(17)27;26-19-12-18(13-23(19)33)28-25-27-8-7-20(29-25)17-11-21-24(34)31(10-4-9-30(21)14-17)22(15-32)16-5-2-1-3-6-16;1-14-3-4-16(11-17(14)23)19(13-30)29-10-7-15(12-21(29)31)18-5-8-24-22(26-18)27-20-6-9-25-28(20)2;1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13;19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11;1-4-18-17(25)23-15-6-5-13-16(22-15)21-14(8-19-13)12-7-20-24(10-12)9-11(2)3;1-2-5-15-13(16)12(20-14(15)17)7-9-3-4-10-11(6-9)19-8-18-10;/h16-18,21,24-25,31,33H,15,19-20,22-23,26H2,1-14H3;1-4,6-11,13-16,22,28H,5,12,17-21,23-24H2,(H,39,44);3-9,11-13,23,29,33H,10,14H2,1-2H3,(H,31,34);1-3,5-8,11,14,18-19,22-23,32-33H,4,9-10,12-13,15H2,(H,27,28,29);3-12,19,30H,13H2,1-2H3,(H,24,26,27);3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);1-10H,(H3,19,21,22,23);5-8,10-11H,4,9H2,1-3H3,(H2,18,21,22,23,25);3-4,6-7H,2,5,8H2,1H3;1H4/b;;;;;;;;12-7-;/t33-,43+,44+,45-;;;18-,19-,22+,23-;2*19-;;;;/m0..011..../s1.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine has a molecular weight of 4089.09 g/mol, XLogP of 38.76, 59 rotatable bonds, 17 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-1,3-thiazolidine-2,4-dione;4-[2-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;1-ethyl-3-[3-[1-(2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea;8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;methane;[(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] 3,4,5-trimethoxybenzoate;1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-inden-5-yl)pyrrolidine-3-carboxamide;5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine is sourced from PubChem (CID 159696906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).