C115H141F28N17O17S4 — CID 167540557
tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-methylpyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline (PubChem CID 167540557) has the molecular formula C115H141F28N17O17S4 and a molecular weight of 2693.71 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-methylpyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline.
| Compound Name | tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-methylpyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline |
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| PubChem CID | 167540557 |
| Molecular Formula | C115H141F28N17O17S4 |
| Molecular Weight | 2693.71 g/mol |
| Exact Mass | 2691.91 |
| IUPAC Name | tert-butyl (2R,4R)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate;(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;(2R,4R)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;(2R,4R)-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4-methylpyridine-3-carbaldehyde;4-(pentafluoro-λ6-sulfanyl)aniline |
| SMILES | CC(C)(C)OC(=O)N1C[C@](C)(O)C[C@@H]1C(=O)O.Cc1ccncc1C(C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@H]1C[C@@](C)(O)CN1)c1ccc(S(F)(F)(F)(F)F)cc1.Cc1ccncc1C(C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@H]1C[C@@](C)(O)CN1C#N)c1ccc(S(F)(F)(F)(F)F)cc1.Cc1ccncc1C(C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@H]1C[C@@](C)(O)CN1C(=O)OC(C)(C)C)c1ccc(S(F)(F)(F)(F)F)cc1.Cc1ccncc1C=O.Nc1ccc(S(F)(F)(F)(F)F)cc1.[C-]#[N+]C1CCC(F)(F)CC1 |
| InChI | InChI=1S/C31H39F7N4O5S.C27H30F7N5O3S.C26H31F7N4O3S.C11H19NO5.C7H9F2N.C7H7NO.C6H6F5NS/c1-19-12-15-39-17-23(19)25(26(43)40-20-10-13-31(32,33)14-11-20)42(21-6-8-22(9-7-21)48(34,35,36,37)38)27(44)24-16-30(5,46)18-41(24)28(45)47-29(2,3)4;1-17-9-12-36-14-21(17)23(24(40)37-18-7-10-27(28,29)11-8-18)39(25(41)22-13-26(2,42)15-38(22)16-35)19-3-5-20(6-4-19)43(30,31,32,33)34;1-16-9-12-34-14-20(16)22(23(38)36-17-7-10-26(27,28)11-8-17)37(24(39)21-13-25(2,40)15-35-21)18-3-5-19(6-4-18)41(29,30,31,32)33;1-10(2,3)17-9(15)12-6-11(4,16)5-7(12)8(13)14;1-10-6-2-4-7(8,9)5-3-6;1-6-2-3-8-4-7(6)5-9;7-13(8,9,10,11)6-3-1-5(12)2-4-6/h6-9,12,15,17,20,24-25,46H,10-11,13-14,16,18H2,1-5H3,(H,40,43);3-6,9,12,14,18,22-23,42H,7-8,10-11,13,15H2,1-2H3,(H,37,40);3-6,9,12,14,17,21-22,35,40H,7-8,10-11,13,15H2,1-2H3,(H,36,38);7,16H,5-6H2,1-4H3,(H,13,14);6H,2-5H2;2-5H,1H3;1-4H,12H2/t24-,25?,30-;22-,23?,26-;21-,22?,25-;7-,11-;;;/m1111.../s1 |
| InChIKey | BDBZXATZKLWFFV-QNFQSVDLSA-N |
| XLogP | 28.07 |
| TPSA | 463.60 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2693.71 |
| LogP ≤ 5 | 28.07 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'} |
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