Structure details of probe BI 653048 and control BI-3047
| BI 653048 | BI-3047 | |
|---|---|---|
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| IUPAC name | 2-[(3R)-3-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4,4,4-trifluoro-3-hydroxy-1,1-dimethyl-butyl]-5-fluoro-benzamide | 2-(3-((4-ethylsulfonyl-3,9-diaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl)-methyl)-4,4,4-trifluoro-3-hydroxy-1,1-dimethyl-butyl)-5-fluoro-benzamide |
| Molecular weight | 515.5 g/mol | 515.5 g/mol |
| SMILES | CCS(c1cc2cc(C[C@](CC(C)(C)c3ccc(cc3C(N)=O)F)(C(F)(F)F)O)[nH]c2cn1)(=O)=O | CCS(c1cc2cc(C[C@@](CC(C)(C)c3ccc(cc3C(N)=O)F)(C(F)(F)F)O)[nH]c2cn1)(=O)=O |
| InChi | InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 | InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 |
| InChi key | AUIFRJWXYUNPPV-QFIPXVFZSA-N | AUIFRJWXYUNPPV-JOCHJYFZSA-N |
| Molecular formular | C23H25F4N3O4S | C23H25F4N3O4S |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 9 | 9 |
| Number of hydrogen bond acceptors | 9 | 8 |
| Number of hydrogen bond donors | 4 | 4 |