Structure details of probe BI-5524 and control BI-5525
| BI-5524 | BI-5525 | |
|---|---|---|
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| IUPAC name | (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methyl-propyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide | (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methyl-propyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide |
| Molecular weight | 512.17 g/mol | 512.17 g/mol |
| SMILES | CC(C)(CNC(N1C(N(C2CCC(C=2[C@H]1c1ccc(C#N)cc1)=O)c1cccc(c1)C(F)(F)F)=O)=O)O | CC(C)(CNC(N1C(N(C2CCC(C=2[C@@H]1c1ccc(C#N)cc1)=O)c1cccc(c1)C(F)(F)F)=O)=O)O |
| InChi | InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 | InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 |
| InChi key | DOVSNSDMRJVTMR-JOCHJYFZSA-N | DOVSNSDMRJVTMR-QFIPXVFZSA-N |
| Molecular formular | C26H23F3N4O4 | C26H23F3N4O4 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 8 | 8 |
| Number of hydrogen bond acceptors | 8 | 8 |
| Number of hydrogen bond donors | 2 | 2 |