C266H356F16N56O36S3 — CID 167658123
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(2-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;bis(N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[3-(methanesulfonamido)phenyl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide);N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-4-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(3,3,3-trifluoropropanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 167658123) has the molecular formula C266H356F16N56O36S3 and a molecular weight of 5314.30 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(2-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;bis(N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[3-(methanesulfonamido)phenyl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide);N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-4-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(3,3,3-trifluoropropanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
| Compound Name | N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(2-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;bis(N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[3-(methanesulfonamido)phenyl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide);N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-4-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(3,3,3-trifluoropropanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide |
|---|---|
| PubChem CID | 167658123 |
| Molecular Formula | C266H356F16N56O36S3 |
| Molecular Weight | 5314.30 g/mol |
| Exact Mass | 5310.67 |
| IUPAC Name | N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(2-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;bis(N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[3-(methanesulfonamido)phenyl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide);N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-4-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(3,3,3-trifluoropropanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide |
| SMILES | CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccccc2C#N)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)cc1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(NS(C)(=O)=O)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(NS(C)(=O)=O)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(Cc2ccccn2)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)CC(F)(F)F)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2csnn2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1 |
| InChI | InChI=1S/C36H47FN8O4.C35H43F3N6O4.2C34H45F3N6O6S.C32H43F4N7O4.C32H42FN9O4S.C32H47N7O4.C31H44FN7O4/c1-3-32(46)40-30(36(49)44-20-18-43(19-21-44)24-27-12-8-9-16-38-27)23-25-13-14-29(28(37)22-25)41-35(48)33(26-10-6-5-7-11-26)42-34(47)31-15-17-39-45(31)4-2;1-4-29(45)41-30(33(47)44-18-16-43(3)17-19-44)22(2)24-14-15-28(27(36)20-24)40-32(46)31(23-10-6-5-7-11-23)42-34(48)35(37,38)26-13-9-8-12-25(26)21-39;2*1-4-29(44)38-28(32(46)43-17-15-42(2)16-18-43)20-22-13-14-27(26(35)19-22)39-31(45)30(23-9-6-5-7-10-23)40-33(47)34(36,37)24-11-8-12-25(21-24)41-50(3,48)49;1-4-43-25(12-13-37-43)29(45)40-28(21-8-6-5-7-9-21)30(46)38-24-11-10-22(18-23(24)33)20(2)27(39-26(44)19-32(34,35)36)31(47)42-16-14-41(3)15-17-42;1-4-42-26(12-13-34-42)30(44)37-28(21-8-6-5-7-9-21)31(45)35-24-11-10-22(18-23(24)33)20(2)27(36-29(43)25-19-47-39-38-25)32(46)41-16-14-40(3)15-17-41;1-5-27(40)35-28(32(43)38-20-18-37(4)19-21-38)22(3)23-12-14-25(15-13-23)34-31(42)29(24-10-8-7-9-11-24)36-30(41)26-16-17-33-39(26)6-2;1-4-27(40)34-25(31(43)38-17-15-37(3)16-18-38)20-21-11-12-24(23(32)19-21)35-30(42)28(22-9-7-6-8-10-22)36-29(41)26-13-14-33-39(26)5-2/h8-9,12-17,22,26,30,33H,3-7,10-11,18-21,23-24H2,1-2H3,(H,40,46)(H,41,48)(H,42,47);8-9,12-15,20,22-23,30-31H,4-7,10-11,16-19H2,1-3H3,(H,40,46)(H,41,45)(H,42,48);2*8,11-14,19,21,23,28,30,41H,4-7,9-10,15-18,20H2,1-3H3,(H,38,44)(H,39,45)(H,40,47);10-13,18,20-21,27-28H,4-9,14-17,19H2,1-3H3,(H,38,46)(H,39,44)(H,40,45);10-13,18-21,27-28H,4-9,14-17H2,1-3H3,(H,35,45)(H,36,43)(H,37,44);12-17,22,24,28-29H,5-11,18-21H2,1-4H3,(H,34,42)(H,35,40)(H,36,41);11-14,19,22,25,28H,4-10,15-18,20H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)/t30-,33+;22-,30+,31-;2*28-,30+;2*20-,27+,28-;22-,28+,29-;25-,28+/m10110001/s1 |
| InChIKey | ROIBNOHNPZVLET-KQLWLMMESA-N |
| XLogP | 26.33 |
| TPSA | 1130.70 Ų |
| H-Bond Donors | 26 |
| H-Bond Acceptors | 59 |
| Rotatable Bonds | 94 |
| Heavy Atoms | 377 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5314.30 |
| LogP ≤ 5 | 26.33 |
| H-Bond Donors ≤ 5 | 26 |
| H-Bond Acceptors ≤ 10 | 59 |