Structure details of probe GSM1 and control GSM-NC
| GSM1 | GSM-NC | |
|---|---|---|
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| IUPAC name | 8-fluoro-4-(4-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)-phenyl)-1H-1,2,3-triazol-1-yl)-2-(2,2,2-trifluoro-ethyl)-2-aza-bicyclo[5.4.0]undeca-1(7),8,10-trien-3-one | 4-(4-(3-methoxy-4-(3-methyl-1H-pyrazol-1-yl)-phenyl)-1H-1,2,3-triazol-1-yl)-2-(2,2,2-trifluoro-ethyl)-2-aza-bicyclo[5.4.0]undeca-1(11),7,9-trien-3-one |
| Molecular weight | 514.47 g/mol | 496.48 g/mol |
| SMILES | Cc1cn(cn1)c1ccc(cc1OC)c1cn([C@H]2CCc3c(cccc3F)N(CC(F)(F)F)C2=O)nn1 | Cc1ccn(c2ccc(cc2OC)c2cn([C@H]3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)n1 |
| InChi | InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3/t22-/m0/s1 | InChI=1S/C25H23F3N6O2/c1-16-11-12-33(30-16)21-9-8-18(13-23(21)36-2)19-14-34(31-29-19)22-10-7-17-5-3-4-6-20(17)32(24(22)35)15-25(26,27)28/h3-6,8-9,11-14,22H,7,10,15H2,1-2H3/t22-/m0/s1 |
| InChi key | AAHNBILIYONQLX-QFIPXVFZSA-N | LMWVEVSLAFDIRE-QFIPXVFZSA-N |
| Molecular formular | C25H22F4N6O2 | C25H23F3N6O2 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 6 | 5 |
| Number of hydrogen bond donors | 0 | 1 |