Structure details of probe BI-9627 and control BI-0054
| BI-9627 | BI-0054 | |
|---|---|---|
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| IUPAC name | 1-(4-(4-((amino-imino-methylamino)-formyl)-2-(trifluoro-methyl)-phenyl)-piperidin-1-yl)-ethanone | 4-(1-acetyl-4-piperidyl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide |
| Molecular weight | 356.3 g/mol | 382.4 g/mol |
| SMILES | CC(N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(NC(N)=N)=O)=O | CC(N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(NC1NCCN=1)=O)=O |
| InChi | InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) | InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) |
| InChi key | QMHRLXNEGYTSRV-UHFFFAOYSA-N | UPJRPOWMFLBSKZ-UHFFFAOYSA-N |
| Molecular formular | C16H19F3N4O2 | C18H21F3N4O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 6 | 3 |
| Number of hydrogen bond acceptors | 5 | 4 |
| Number of hydrogen bond donors | 4 | 2 |