Structure details of probe BI-1935 and control BI-2049
| BI-1935 | BI-2049 | |
|---|---|---|
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| IUPAC name | 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-(3-pyridyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridyl]pyridine-3-carboxamide | 3-fluoro-4-phenyl-N-[5-[3-(3-pyridyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridyl]benzamide |
| Molecular weight | 498.2 g/mol | 503.5 g/mol |
| SMILES | CCOCCN1C=C(C=CC1=O)C(Nc1ccc(cn1)n1c(cc(c2cccnc2)n1)C(F)(F)F)=O | c1ccc(cc1)c1ccc(cc1F)C(Nc1ccc(cn1)n1c(cc(c2cccnc2)n1)C(F)(F)F)=O |
| InChi | InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) | InChI=1S/C27H17F4N5O/c28-22-13-18(8-10-21(22)17-5-2-1-3-6-17)26(37)34-25-11-9-20(16-33-25)36-24(27(29,30)31)14-23(35-36)19-7-4-12-32-15-19/h1-16H,(H,33,34,37) |
| InChi key | KMESAVNRPDKZCQ-UHFFFAOYSA-N | QPQWTXYSJPGPST-UHFFFAOYSA-N |
| Molecular formular | C24H21F3N6O3 | C27H17F4N5O |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 9 | 6 |
| Number of hydrogen bond acceptors | 6 | 8 |
| Number of hydrogen bond donors | 1 | 1 |