Structure details of probe BAY 1753011 and control BAY-2297
| BAY 1753011 | BAY-2297 | |
|---|---|---|
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| IUPAC name | 5-(4-chloro-phenyl)-2-((1-(3-chloro-phenyl)-5-(1-hydroxy-ethyl)-1H-1,2,4-triazol-3-yl)-methyl)-4-(3,3,3-trifluoro-2-hydroxy-propyl)-3,4-dihydro-2H-1,2,4-triazol-3-one | 5-(4-chloro-phenyl)-2-((3-(3-chloro-phenyl)-3H-imidazol-4-yl)-methyl)-4-(3,3,3-trifluoro-2-hydroxy-propyl)-3,4-dihydro-2H-1,2,4-triazol-3-one |
| Molecular weight | 542.08 g/mol | 497.06 g/mol |
| SMILES | C[C@@H](c1nc(CN2C(N(C[C@@H](C(F)(F)F)O)C(c3ccc(cc3)[Cl])=N2)=O)nn1c1cccc(c1)[Cl])O | C(c1cncn1c1cccc(c1)[Cl])N1C(N(C[C@@H](C(F)(F)F)O)C(c2ccc(cc2)[Cl])=N1)=O |
| InChi | InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17-/m0/s1 | InChI=1S/C21H16Cl2F3N5O2/c22-14-6-4-13(5-7-14)19-28-31(20(33)29(19)11-18(32)21(24,25)26)10-17-9-27-12-30(17)16-3-1-2-15(23)8-16/h1-9,12,18,32H,10-11H2/t18-/m0/s1 |
| InChi key | AZXOTZCWQDJCLY-SJCJKPOMSA-N | QMCAUGCSTANBKK-SFHVURJKSA-N |
| Molecular formular | C22H19Cl2F3N6O3 | C21H16Cl2F3N5O2 |
| Number of chiral centres | 2 | 1 |
| Number of rotational bonds | 8 | 7 |
| Number of hydrogen bond acceptors | 7 | 5 |
| Number of hydrogen bond donors | 2 | 1 |