Structure details of probe BAY-784 and control BAY-786
| BAY-784 | BAY-786 | |
|---|---|---|
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| IUPAC name | (2S)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-spiro[indoline-3,4'-thiane]-5-carboxamide | (2R)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-spiro[indoline-3,4'-thiane]-5-carboxamide |
| Molecular weight | 672.11 g/mol | 672.11 g/mol |
| SMILES | C1CC1[C@H]1C2(CCS(CC2)(=O)=O)c2cc(ccc2N1S(c1ccc(cc1)F)(=O)=O)C(NCc1c(cc(cn1)C(F)(F)F)[Cl])=O | C1CC1[C@@H]1C2(CCS(CC2)(=O)=O)c2cc(ccc2N1S(c1ccc(cc1)F)(=O)=O)C(NCc1c(cc(cn1)C(F)(F)F)[Cl])=O |
| InChi | InChI=1S/C29H26ClF4N3O5S2/c30-23-14-19(29(32,33)34)15-35-24(23)16-36-27(38)18-3-8-25-22(13-18)28(9-11-43(39,40)12-10-28)26(17-1-2-17)37(25)44(41,42)21-6-4-20(31)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)/t26-/m0/s1 | InChI=1S/C29H26ClF4N3O5S2/c30-23-14-19(29(32,33)34)15-35-24(23)16-36-27(38)18-3-8-25-22(13-18)28(9-11-43(39,40)12-10-28)26(17-1-2-17)37(25)44(41,42)21-6-4-20(31)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)/t26-/m1/s1 |
| InChi key | PZGSYNNVPNLHQG-SANMLTNESA-N | PZGSYNNVPNLHQG-AREMUKBSSA-N |
| Molecular formular | C29H26ClF4N3O5S2 | C29H26ClF4N3O5S2 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 8 | 8 |
| Number of hydrogen bond acceptors | 6 | 6 |
| Number of hydrogen bond donors | 1 | 1 |