2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

C257H345F9N64O41S4 — CID 167599892

IUPAC2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C2COC2)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1.CC1CCC([C@H](NC(=O)c2cnon2)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1.CC1CCC([C@H](NC(=O)c2nonc2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)C(CC)c2ccc(F)cc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cnon2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2OC)C2CCC(C)CC2)c(F)c1.COc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H45F2N7O4.C34H44FN9O5S.C33H44FN9O5S.C33H48FN7O5.C31H40FN9O6S.C31H44FN7O6.C30H38FN9O5S.C30H42FN7O5/c1-6-26(23-9-12-25(36)13-10-23)32(41-33(46)29-15-16-38-44(29)8-3)34(47)39-28-14-11-24(21-27(28)37)22(4)31(40-30(45)7-2)35(48)43-19-17-42(5)18-20-43;1-20-4-6-22(7-5-20)30(40-31(45)27-10-11-37-44(27)24-18-49-19-24)33(47)38-26-9-8-23(16-25(26)35)21(2)29(39-32(46)28-17-36-41-50-28)34(48)43-14-12-42(3)13-15-43;1-18(2)26-29(40-48-39-26)32(46)38-28(21-8-6-19(3)7-9-21)31(45)36-24-11-10-22(16-23(24)34)20(4)27(37-30(44)25-17-35-41-49-25)33(47)43-14-12-42(5)13-15-43;1-7-26(42)36-28(33(45)41-16-14-40(6)15-17-41)21(5)23-12-13-25(24(34)18-23)35-31(43)29(22-10-8-20(4)9-11-22)37-32(44)30-27(19(2)3)38-46-39-30;1-17-5-7-19(8-6-17)25(36-29(44)26-30(46-4)38-47-37-26)28(43)34-22-10-9-20(15-21(22)32)18(2)24(35-27(42)23-16-33-39-48-23)31(45)41-13-11-40(3)12-14-41;1-6-24(40)34-25(31(43)39-15-13-38(4)14-16-39)19(3)21-11-12-23(22(32)17-21)33-28(41)26(20-9-7-18(2)8-10-20)35-29(42)27-30(44-5)37-45-36-27;1-17-4-6-19(7-5-17)26(36-27(41)23-15-33-45-37-23)29(43)34-22-9-8-20(14-21(22)31)18(2)25(35-28(42)24-16-32-38-46-24)30(44)40-12-10-39(3)11-13-40;1-5-25(39)34-26(30(42)38-14-12-37(4)13-15-38)19(3)21-10-11-23(22(31)16-21)33-29(41)27(20-8-6-18(2)7-9-20)35-28(40)24-17-32-43-36-24/h9-16,21-22,26,31-32H,6-8,17-20H2,1-5H3,(H,39,47)(H,40,45)(H,41,46);8-11,16-17,20-22,24,29-30H,4-7,12-15,18-19H2,1-3H3,(H,38,47)(H,39,46)(H,40,45);10-11,16-21,27-28H,6-9,12-15H2,1-5H3,(H,36,45)(H,37,44)(H,38,46);12-13,18-22,28-29H,7-11,14-17H2,1-6H3,(H,35,43)(H,36,42)(H,37,44);9-10,15-19,24-25H,5-8,11-14H2,1-4H3,(H,34,43)(H,35,42)(H,36,44);11-12,17-20,25-26H,6-10,13-16H2,1-5H3,(H,33,41)(H,34,40)(H,35,42);8-9,14-19,25-26H,4-7,10-13H2,1-3H3,(H,34,43)(H,35,42)(H,36,41);10-11,16-20,26-27H,5-9,12-15H2,1-4H3,(H,33,41)(H,34,39)(H,35,40)/t22-,26?,31+,32?;20?,21-,22?,29+,30-;19?,20-,21?,27+,28-;20?,21-,22?,28+,29-;17?,18-,19?,24+,25-;18?,19-,20?,25+,26-;17?,18-,19?,25+,26-;18?,19-,20?,26+,27-/m00000000/s1
InChIKeyJOSGTQKKFHQKOK-FUZUOPEMSA-N
MW5286.24 g/mol
LogP23.37
Rot. Bonds88

About 2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167599892) has the molecular formula C257H345F9N64O41S4 and a molecular weight of 5286.24 g/mol. Its IUPAC name is 2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
PubChem CID167599892
Molecular FormulaC257H345F9N64O41S4
Molecular Weight5286.24 g/mol
Exact Mass5282.56
IUPAC Name2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C2COC2)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1.CC1CCC([C@H](NC(=O)c2cnon2)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1.CC1CCC([C@H](NC(=O)c2nonc2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)C(CC)c2ccc(F)cc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cnon2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2OC)C2CCC(C)CC2)c(F)c1.COc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H45F2N7O4.C34H44FN9O5S.C33H44FN9O5S.C33H48FN7O5.C31H40FN9O6S.C31H44FN7O6.C30H38FN9O5S.C30H42FN7O5/c1-6-26(23-9-12-25(36)13-10-23)32(41-33(46)29-15-16-38-44(29)8-3)34(47)39-28-14-11-24(21-27(28)37)22(4)31(40-30(45)7-2)35(48)43-19-17-42(5)18-20-43;1-20-4-6-22(7-5-20)30(40-31(45)27-10-11-37-44(27)24-18-49-19-24)33(47)38-26-9-8-23(16-25(26)35)21(2)29(39-32(46)28-17-36-41-50-28)34(48)43-14-12-42(3)13-15-43;1-18(2)26-29(40-48-39-26)32(46)38-28(21-8-6-19(3)7-9-21)31(45)36-24-11-10-22(16-23(24)34)20(4)27(37-30(44)25-17-35-41-49-25)33(47)43-14-12-42(5)13-15-43;1-7-26(42)36-28(33(45)41-16-14-40(6)15-17-41)21(5)23-12-13-25(24(34)18-23)35-31(43)29(22-10-8-20(4)9-11-22)37-32(44)30-27(19(2)3)38-46-39-30;1-17-5-7-19(8-6-17)25(36-29(44)26-30(46-4)38-47-37-26)28(43)34-22-10-9-20(15-21(22)32)18(2)24(35-27(42)23-16-33-39-48-23)31(45)41-13-11-40(3)12-14-41;1-6-24(40)34-25(31(43)39-15-13-38(4)14-16-39)19(3)21-11-12-23(22(32)17-21)33-28(41)26(20-9-7-18(2)8-10-20)35-29(42)27-30(44-5)37-45-36-27;1-17-4-6-19(7-5-17)26(36-27(41)23-15-33-45-37-23)29(43)34-22-9-8-20(14-21(22)31)18(2)25(35-28(42)24-16-32-38-46-24)30(44)40-12-10-39(3)11-13-40;1-5-25(39)34-26(30(42)38-14-12-37(4)13-15-38)19(3)21-10-11-23(22(31)16-21)33-29(41)27(20-8-6-18(2)7-9-20)35-28(40)24-17-32-43-36-24/h9-16,21-22,26,31-32H,6-8,17-20H2,1-5H3,(H,39,47)(H,40,45)(H,41,46);8-11,16-17,20-22,24,29-30H,4-7,12-15,18-19H2,1-3H3,(H,38,47)(H,39,46)(H,40,45);10-11,16-21,27-28H,6-9,12-15H2,1-5H3,(H,36,45)(H,37,44)(H,38,46);12-13,18-22,28-29H,7-11,14-17H2,1-6H3,(H,35,43)(H,36,42)(H,37,44);9-10,15-19,24-25H,5-8,11-14H2,1-4H3,(H,34,43)(H,35,42)(H,36,44);11-12,17-20,25-26H,6-10,13-16H2,1-5H3,(H,33,41)(H,34,40)(H,35,42);8-9,14-19,25-26H,4-7,10-13H2,1-3H3,(H,34,43)(H,35,42)(H,36,41);10-11,16-20,26-27H,5-9,12-15H2,1-4H3,(H,33,41)(H,34,39)(H,35,40)/t22-,26?,31+,32?;20?,21-,22?,29+,30-;19?,20-,21?,27+,28-;20?,21-,22?,28+,29-;17?,18-,19?,24+,25-;18?,19-,20?,25+,26-;17?,18-,19?,25+,26-;18?,19-,20?,26+,27-/m00000000/s1
InChIKeyJOSGTQKKFHQKOK-FUZUOPEMSA-N
XLogP23.37
TPSA1286.77 Ų
H-Bond Donors24
H-Bond Acceptors77
Rotatable Bonds88
Heavy Atoms375
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005286.24
LogP ≤ 523.37
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1077

Analyze 2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (CID 167599892) is 2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is CC1CCC([C@H](NC(=O)c2ccnn2C2COC2)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1.CC1CCC([C@H](NC(=O)c2cnon2)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1.CC1CCC([C@H](NC(=O)c2nonc2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)C(CC)c2ccc(F)cc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2cnon2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2OC)C2CCC(C)CC2)c(F)c1.COc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of 2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is JOSGTQKKFHQKOK-FUZUOPEMSA-N. The full InChI is InChI=1S/C35H45F2N7O4.C34H44FN9O5S.C33H44FN9O5S.C33H48FN7O5.C31H40FN9O6S.C31H44FN7O6.C30H38FN9O5S.C30H42FN7O5/c1-6-26(23-9-12-25(36)13-10-23)32(41-33(46)29-15-16-38-44(29)8-3)34(47)39-28-14-11-24(21-27(28)37)22(4)31(40-30(45)7-2)35(48)43-19-17-42(5)18-20-43;1-20-4-6-22(7-5-20)30(40-31(45)27-10-11-37-44(27)24-18-49-19-24)33(47)38-26-9-8-23(16-25(26)35)21(2)29(39-32(46)28-17-36-41-50-28)34(48)43-14-12-42(3)13-15-43;1-18(2)26-29(40-48-39-26)32(46)38-28(21-8-6-19(3)7-9-21)31(45)36-24-11-10-22(16-23(24)34)20(4)27(37-30(44)25-17-35-41-49-25)33(47)43-14-12-42(5)13-15-43;1-7-26(42)36-28(33(45)41-16-14-40(6)15-17-41)21(5)23-12-13-25(24(34)18-23)35-31(43)29(22-10-8-20(4)9-11-22)37-32(44)30-27(19(2)3)38-46-39-30;1-17-5-7-19(8-6-17)25(36-29(44)26-30(46-4)38-47-37-26)28(43)34-22-10-9-20(15-21(22)32)18(2)24(35-27(42)23-16-33-39-48-23)31(45)41-13-11-40(3)12-14-41;1-6-24(40)34-25(31(43)39-15-13-38(4)14-16-39)19(3)21-11-12-23(22(32)17-21)33-28(41)26(20-9-7-18(2)8-10-20)35-29(42)27-30(44-5)37-45-36-27;1-17-4-6-19(7-5-17)26(36-27(41)23-15-33-45-37-23)29(43)34-22-9-8-20(14-21(22)31)18(2)25(35-28(42)24-16-32-38-46-24)30(44)40-12-10-39(3)11-13-40;1-5-25(39)34-26(30(42)38-14-12-37(4)13-15-38)19(3)21-10-11-23(22(31)16-21)33-29(41)27(20-8-6-18(2)7-9-20)35-28(40)24-17-32-43-36-24/h9-16,21-22,26,31-32H,6-8,17-20H2,1-5H3,(H,39,47)(H,40,45)(H,41,46);8-11,16-17,20-22,24,29-30H,4-7,12-15,18-19H2,1-3H3,(H,38,47)(H,39,46)(H,40,45);10-11,16-21,27-28H,6-9,12-15H2,1-5H3,(H,36,45)(H,37,44)(H,38,46);12-13,18-22,28-29H,7-11,14-17H2,1-6H3,(H,35,43)(H,36,42)(H,37,44);9-10,15-19,24-25H,5-8,11-14H2,1-4H3,(H,34,43)(H,35,42)(H,36,44);11-12,17-20,25-26H,6-10,13-16H2,1-5H3,(H,33,41)(H,34,40)(H,35,42);8-9,14-19,25-26H,4-7,10-13H2,1-3H3,(H,34,43)(H,35,42)(H,36,41);10-11,16-20,26-27H,5-9,12-15H2,1-4H3,(H,33,41)(H,34,39)(H,35,40)/t22-,26?,31+,32?;20?,21-,22?,29+,30-;19?,20-,21?,27+,28-;20?,21-,22?,28+,29-;17?,18-,19?,24+,25-;18?,19-,20?,25+,26-;17?,18-,19?,25+,26-;18?,19-,20?,26+,27-/m00000000/s1.
What are the key properties of 2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 5286.24 g/mol, XLogP of 23.37, 88 rotatable bonds, 24 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiadiazole-5-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167599892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).