C93H108F7N17O16S — CID 157194318
N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide;N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-4-oxo-1H-pyridine-2-carboxamide;N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide (PubChem CID 157194318) has the molecular formula C93H108F7N17O16S and a molecular weight of 1885.04 g/mol. Its IUPAC name is N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide;N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-4-oxo-1H-pyridine-2-carboxamide;N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide.
| Compound Name | N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide;N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-4-oxo-1H-pyridine-2-carboxamide;N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide |
|---|---|
| PubChem CID | 157194318 |
| Molecular Formula | C93H108F7N17O16S |
| Molecular Weight | 1885.04 g/mol |
| Exact Mass | 1883.78 |
| IUPAC Name | N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide;N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-4-oxo-1H-pyridine-2-carboxamide;N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide |
| SMILES | CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cc(=O)cc[nH]3)c(N3CCOCC3)cc2C1=O.CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3csc4nccnc34)c(N3CCOCC3)cc2C1=O.CC(C)Oc1cccc(C(=O)Nc2cc3c(cc2N(C)C)C(=O)N(C[C@@H](F)C(C)(C)O)C3)n1.CN(C)c1cc2c(cc1NC(=O)c1cccc(C(F)(F)F)n1)CN(C[C@@H](F)C(C)(C)O)C2=O |
| InChI | InChI=1S/C24H26FN5O4S.C24H31FN4O4.C23H27FN4O5.C22H24F4N4O3/c1-24(2,33)19(25)12-30-11-14-9-17(18(10-15(14)23(30)32)29-5-7-34-8-6-29)28-21(31)16-13-35-22-20(16)26-3-4-27-22;1-14(2)33-21-9-7-8-17(26-21)22(30)27-18-10-15-12-29(13-20(25)24(3,4)32)23(31)16(15)11-19(18)28(5)6;1-23(2,32)20(24)13-28-12-14-9-17(26-21(30)18-10-15(29)3-4-25-18)19(11-16(14)22(28)31)27-5-7-33-8-6-27;1-21(2,33)17(23)11-30-10-12-8-15(16(29(3)4)9-13(12)20(30)32)28-19(31)14-6-5-7-18(27-14)22(24,25)26/h3-4,9-10,13,19,33H,5-8,11-12H2,1-2H3,(H,28,31);7-11,14,20,32H,12-13H2,1-6H3,(H,27,30);3-4,9-11,20,32H,5-8,12-13H2,1-2H3,(H,25,29)(H,26,30);5-9,17,33H,10-11H2,1-4H3,(H,28,31)/t19-;2*20-;17-/m1111/s1 |
| InChIKey | AQBIOMAYYOUBEX-ZHMBKRHFSA-N |
| XLogP | 11.11 |
| TPSA | 403.63 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 134 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1885.04 |
| LogP ≤ 5 | 11.11 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'} |
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