YDY
Summary
| Name: | (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide |
| Formula: | C26 H26 F8 N2 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 678.612 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(6~{a}~{S},7~{R},9~{a}~{S})-9~{a}-(4-fluorophenyl)sulfonyl-3-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-5,6,6~{a},7,8,9-hexahydrocyclopenta[f]quinolin-7-yl]-2-methyl-3-methylsulfonyl-2-oxidanyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(C(C(F)(F)F)(F)C(F)(F)F)nc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(C)(CS(C)(=O)=O)O)S(c4ccc(F)cc4)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C26H26F8N2O6S2/c1-22(38,13-43(2,39)40)21(37)36-19-11-12-23(44(41,42)15-5-3-14(27)4-6-15)16(19)7-9-18-17(23)8-10-20(35-18)24(28,25(29,30)31)26(32,33)34/h3-6,8,10,16,19,38H,7,9,11-13H2,1-2H3,(H,36,37)/t16-,19+,22+,23-/m0/s1 |
| InChIKey | InChI | 1.03 | ABWRUZQNZVGUGR-SYMSJMEQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@](O)(C[S](C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4 |
| SMILES | CACTVS | 3.385 | C[C](O)(C[S](C)(=O)=O)C(=O)N[CH]1CC[C]2([CH]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@](CS(=O)(=O)C)(C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CS(=O)(=O)C)(C(=O)NC1CCC2(C1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O |
