Structure details of probe BAY-826 and control BAY-309
| BAY-826 | BAY-309 | |
|---|---|---|
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| IUPAC name | 3-cyano-N-[2,4-dimethyl-5-[6-(3-pyridyl)imidazo[1,2-b]pyrazol-1-yl]phenyl]-5-(pentafluoro-lambda6-sulfanyl)benzamide | N-[3-methyl-5-[6-(3-pyridyl)imidazo[1,2-b]pyrazol-1-yl]phenyl]-3-(pentafluoro-lambda6-sulfanyl)benzamide |
| Molecular weight | 559 g/mol | 519.1 g/mol |
| SMILES | Cc1cc(C)c(cc1NC(c1cc(C#N)cc(c1)S(F)(F)(F)(F)F)=O)n1ccn2c1cc(c1cccnc1)n2 | Cc1cc(cc(c1)n1ccn2c1cc(c1cccnc1)n2)NC(c1cccc(c1)S(F)(F)(F)(F)F)=O |
| InChi | InChI=1S/C26H19F5N6OS/c1-16-8-17(2)24(36-6-7-37-25(36)13-23(35-37)19-4-3-5-33-15-19)12-22(16)34-26(38)20-9-18(14-32)10-21(11-20)39(27,28,29,30)31/h3-13,15H,1-2H3,(H,34,38) | InChI=1S/C24H18F5N5OS/c1-16-10-19(31-24(35)17-4-2-6-21(12-17)36(25,26,27,28)29)13-20(11-16)33-8-9-34-23(33)14-22(32-34)18-5-3-7-30-15-18/h2-15H,1H3,(H,31,35) |
| InChi key | MPASHPJAIUOWCK-UHFFFAOYSA-N | MOONEVNPHKFNGV-UHFFFAOYSA-N |
| Molecular formular | C26H19F5N6OS | C24H18F5N5OS |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 5 | 5 |
| Number of hydrogen bond acceptors | 20 | 19 |
| Number of hydrogen bond donors | 1 | 1 |