Structure details of probe BAY-3827 and control BAY-974
| BAY-3827 | BAY-974 | |
|---|---|---|
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| IUPAC name | N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethyl-benzamide | 2,6-dimethyl-4-(7-methyl-9-(o-tolyl-formylamino)-7,8-diaza-bicyclo[4.3.0]nona-1(6),2,4,8-tetraen-3-yl)-1,4-dihydro-pyridine-3,5-dicarbonitrile |
| Molecular weight | 468.5 g/mol | 422.19 g/mol |
| SMILES | CCc1ccccc1C(Nc1c2cc(C3C(C#N)=C(C)N(C)C(C)=C3C#N)c(c(C)c2[nH]n1)F)=O | CC1=C(C#N)C(C(C#N)=C(C)N1)c1ccc2c(c1)c(NC(c1ccccc1C)=O)nn2C |
| InChi | InChI=1S/C27H25FN6O/c1-6-17-9-7-8-10-18(17)27(35)31-26-20-11-19(24(28)14(2)25(20)32-33-26)23-21(12-29)15(3)34(5)16(4)22(23)13-30/h7-11,23H,6H2,1-5H3,(H2,31,32,33,35) | InChI=1S/C25H22N6O/c1-14-7-5-6-8-18(14)25(32)29-24-19-11-17(9-10-22(19)31(4)30-24)23-20(12-26)15(2)28-16(3)21(23)13-27/h5-11,23,28H,1-4H3,(H,29,30,32) |
| InChi key | OZFFKOSQNBBYCA-UHFFFAOYSA-N | YJJMPAOJOSVSDB-UHFFFAOYSA-N |
| Molecular formular | C27H25FN6O | C25H22N6O |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 7 | 6 |
| Number of hydrogen bond acceptors | 5 | 5 |
| Number of hydrogen bond donors | 2 | 2 |