About 1-[(E)-4-[5-carboxy-2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylic acid;S-cyano 1-ethyl-4-fluoro-3-methylpyrazole-5-carbothioate;methyl 1-[(E)-4-(2-amino-4-methoxycarbonyl-6-methylsulfanylanilino)but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate;methyl 1-[(E)-4-[2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate
1-[(E)-4-[5-carboxy-2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylic acid;S-cyano 1-ethyl-4-fluoro-3-methylpyrazole-5-carbothioate;methyl 1-[(E)-4-(2-amino-4-methoxycarbonyl-6-methylsulfanylanilino)but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate;methyl 1-[(E)-4-[2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate (PubChem CID 164982936) has the molecular formula C130H155F3N30O24S7
and a molecular weight of 2803.32 g/mol. Its IUPAC name is 1-[(E)-4-[5-carboxy-2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylic acid;S-cyano 1-ethyl-4-fluoro-3-methylpyrazole-5-carbothioate;methyl 1-[(E)-4-(2-amino-4-methoxycarbonyl-6-methylsulfanylanilino)but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate;methyl 1-[(E)-4-[2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate.
Frequently Asked Questions
What is the IUPAC name of 1-[(E)-4-[5-carboxy-2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylic acid;S-cyano 1-ethyl-4-fluoro-3-methylpyrazole-5-carbothioate;methyl 1-[(E)-4-(2-amino-4-methoxycarbonyl-6-methylsulfanylanilino)but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate;methyl 1-[(E)-4-[2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate?
The IUPAC name of 1-[(E)-4-[5-carboxy-2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylic acid;S-cyano 1-ethyl-4-fluoro-3-methylpyrazole-5-carbothioate;methyl 1-[(E)-4-(2-amino-4-methoxycarbonyl-6-methylsulfanylanilino)but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate;methyl 1-[(E)-4-[2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate (CID 164982936) is 1-[(E)-4-[5-carboxy-2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylic acid;S-cyano 1-ethyl-4-fluoro-3-methylpyrazole-5-carbothioate;methyl 1-[(E)-4-(2-amino-4-methoxycarbonyl-6-methylsulfanylanilino)but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate;methyl 1-[(E)-4-[2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate.
What is the SMILES notation for 1-[(E)-4-[5-carboxy-2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylic acid;S-cyano 1-ethyl-4-fluoro-3-methylpyrazole-5-carbothioate;methyl 1-[(E)-4-(2-amino-4-methoxycarbonyl-6-methylsulfanylanilino)but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate;methyl 1-[(E)-4-[2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate?
The canonical SMILES for 1-[(E)-4-[5-carboxy-2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylic acid;S-cyano 1-ethyl-4-fluoro-3-methylpyrazole-5-carbothioate;methyl 1-[(E)-4-(2-amino-4-methoxycarbonyl-6-methylsulfanylanilino)but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate;methyl 1-[(E)-4-[2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate is CCc1nc(C)sc1C(=O)Nc1nc2cc(C(=O)O)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)C2C(F)C(C)=NN2CC)nc2cc(C(=O)O)cc(SC)c21.CCc1nc(C)sc1C(=O)Nc1nc2cc(C(=O)OC)cc(OCCCN3CCOCC3)c2n1C/C=C/CNc1c(N)cc(C(=O)OC)cc1SC.CCc1nc(C)sc1C(=O)Nc1nc2cc(C(=O)OC)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)C2C(F)C(C)=NN2CC)nc2cc(C(=O)OC)cc(SC)c21.CCn1nc(C)c(F)c1C(=O)SC#N.
What is the InChIKey of 1-[(E)-4-[5-carboxy-2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylic acid;S-cyano 1-ethyl-4-fluoro-3-methylpyrazole-5-carbothioate;methyl 1-[(E)-4-(2-amino-4-methoxycarbonyl-6-methylsulfanylanilino)but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate;methyl 1-[(E)-4-[2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate?
The InChIKey is FTEUCPODCCFCSW-ZOFBINRHSA-N. The full InChI is InChI=1S/C44H53FN10O8S2.C42H49FN10O8S2.C36H45N7O7S2.C8H8FN3OS/c1-8-29-38(65-26(4)46-29)40(57)50-44-47-30-21-27(41(58)60-5)23-32(63-18-12-13-52-16-19-62-20-17-52)35(30)53(44)14-10-11-15-54-36-31(22-28(42(59)61-6)24-33(36)64-7)48-43(54)49-39(56)37-34(45)25(3)51-55(37)9-2;1-6-27-36(63-24(4)44-27)38(55)48-42-45-28-19-25(39(56)57)21-30(61-16-10-11-50-14-17-60-18-15-50)33(28)51(42)12-8-9-13-52-34-29(20-26(40(58)59)22-31(34)62-5)46-41(52)47-37(54)35-32(43)23(3)49-53(35)7-2;1-6-26-32(52-22(2)39-26)33(44)41-36-40-27-19-24(35(46)48-4)20-28(50-15-9-11-42-13-16-49-17-14-42)31(27)43(36)12-8-7-10-38-30-25(37)18-23(34(45)47-3)21-29(30)51-5;1-3-12-7(8(13)14-4-10)6(9)5(2)11-12/h10-11,21-24,34,37H,8-9,12-20H2,1-7H3,(H,47,50,57)(H,48,49,56);8-9,19-22,32,35H,6-7,10-18H2,1-5H3,(H,56,57)(H,58,59)(H,45,48,55)(H,46,47,54);7-8,18-21,38H,6,9-17,37H2,1-5H3,(H,40,41,44);3H2,1-2H3/b11-10+;9-8+;8-7+;.
What are the key properties of 1-[(E)-4-[5-carboxy-2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylic acid;S-cyano 1-ethyl-4-fluoro-3-methylpyrazole-5-carbothioate;methyl 1-[(E)-4-(2-amino-4-methoxycarbonyl-6-methylsulfanylanilino)but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate;methyl 1-[(E)-4-[2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate?
1-[(E)-4-[5-carboxy-2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylic acid;S-cyano 1-ethyl-4-fluoro-3-methylpyrazole-5-carbothioate;methyl 1-[(E)-4-(2-amino-4-methoxycarbonyl-6-methylsulfanylanilino)but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate;methyl 1-[(E)-4-[2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate has a molecular weight of 2803.32 g/mol, XLogP of 18.74, 54 rotatable bonds, 9 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carboxy-2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylic acid;S-cyano 1-ethyl-4-fluoro-3-methylpyrazole-5-carbothioate;methyl 1-[(E)-4-(2-amino-4-methoxycarbonyl-6-methylsulfanylanilino)but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate;methyl 1-[(E)-4-[2-[(2-ethyl-4-fluoro-5-methyl-3,4-dihydropyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxylate is sourced from PubChem (CID 164982936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).