Structure details of probe BAY-876 and control BAY-588
| BAY-876 | BAY-588 | |
|---|---|---|
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| IUPAC name | 5-((1-(4-cyano-benzyl)-5-methyl-3-(trifluoro-methyl)-1H-pyrazol-4-ylamino)-formyl)-9-fluoro-2-aza-bicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-3-carboxamide | N4-[1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoro-quinoline-2,4-dicarboxamide |
| Molecular weight | 496.1 g/mol | 527.51 g/mol |
| SMILES | Cc1c(c(C(F)(F)F)nn1Cc1ccc(C#N)cc1)NC(c1cc(C(N)=O)nc2cc(ccc12)F)=O | Cc1c(c(C(F)(F)F)nn1Cc1ccc(cc1)C(C)(C)C)NC(c1cc(C(N)=O)nc2cc(ccc12)F)=O |
| InChi | InChI=1S/C24H16F4N6O2/c1-12-20(21(24(26,27)28)33-34(12)11-14-4-2-13(10-29)3-5-14)32-23(36)17-9-19(22(30)35)31-18-8-15(25)6-7-16(17)18/h2-9H,11H2,1H3,(H2,30,35)(H,32,36) | InChI=1S/C26H23F4N5O2/c1-25(2,3)15-6-4-14(5-7-15)12-35-13-21(22(34-35)26(28,29)30)33-24(37)18-11-20(23(31)36)32-19-10-16(27)8-9-17(18)19/h4-11,13H,12H2,1-3H3,(H2,31,36)(H,33,37) |
| InChi key | BKLJDIJJOOQUFG-UHFFFAOYSA-N | OMJJTKQXLAQKOD-UHFFFAOYSA-N |
| Molecular formular | C24H16F4N6O2 | C27H25F4N5O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 8 | 7 |
| Number of hydrogen bond acceptors | 7 | 8 |
| Number of hydrogen bond donors | 3 | 2 |