Structure details of probe BI 605906 and control BI-5026
| BI 605906 | BI-5026 | |
|---|---|---|
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| IUPAC name | 7-amino-5-(1,1-difluoro-propyl)-3-(4-methylsulfonyl-piperidin-1-yl)-9-thia-2-aza-bicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide | (7-amino-3-(4-methylsulfonyl-piperidin-1-yl)-5-(trifluoro-methyl)-9-thia-2-aza-bicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)-dimethylamino-methanone |
| Molecular weight | 432.11 g/mol | 450.1 g/mol |
| SMILES | CCC(c1cc(nc2c1c(c(C(N)=O)s2)N)N1CCC(CC1)S(C)(=O)=O)(F)F | CN(C)C(c1c(c2c(cc(nc2s1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F)N)=O |
| InChi | InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) | InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 |
| InChi key | IYHHRZBKXXKDDY-UHFFFAOYSA-N | HHYGVXHXNNIDJF-UHFFFAOYSA-N |
| Molecular formular | C17H22F2N4O3S2 | C17H21F3N4O3S2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 5 | 5 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 4 | 2 |