Structure details of probe BAY-678 and control BAY-677
| BAY-678 | BAY-677 | |
|---|---|---|
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| IUPAC name | 5-[(6R)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile | 5-[(6S)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile |
| Molecular weight | 400.35 g/mol | 400.35 g/mol |
| SMILES | CC1=C(C(C)=O)[C@@H](c2ccc(C#N)nc2)NC(N1c1cccc(c1)C(F)(F)F)=O | CC1=C(C(C)=O)[C@H](c2ccc(C#N)nc2)NC(N1c1cccc(c1)C(F)(F)F)=O |
| InChi | InChI=1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m1/s1 | InChI=1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m0/s1 |
| InChi key | PGIVGIFOWOVINL-GOSISDBHSA-N | PGIVGIFOWOVINL-SFHVURJKSA-N |
| Molecular formular | C20H15F3N4O2 | C20H15F3N4O2 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 4 | 4 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 1 | 1 |