Structure details of probe BAY-9835 and control BAY-1880
| BAY-9835 | BAY-1880 | |
|---|---|---|
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| IUPAC name | 5-(((3,4-difluoro-2-(4-(trifluoro-methyl)-phenyl)-phenyl)-formylamino)-methyl)-5-(2-methyl-2H-pyrazol-3-yl)-imidazolidine-2,4-dione | 5-(((4-fluoro-2-(4-(trifluoro-methyl)-phenyl)-phenyl)-formylamino)-methyl)-5-(2-methyl-2H-pyrazol-3-yl)-imidazolidine-2,4-dione |
| Molecular weight | 493.12 g/mol | 475.13 g/mol |
| SMILES | Cn1c(ccn1)[C@@]1(CNC(c2ccc(c(c2c2ccc(cc2)C(F)(F)F)F)F)=O)C(NC(N1)=O)=O | Cn1c(ccn1)[C@]1(CNC(c2ccc(cc2c2ccc(cc2)C(F)(F)F)F)=O)C(NC(N1)=O)=O |
| InChi | InChI=1S/C22H16F5N5O3/c1-32-15(8-9-29-32)21(19(34)30-20(35)31-21)10-28-18(33)13-6-7-14(23)17(24)16(13)11-2-4-12(5-3-11)22(25,26)27/h2-9H,10H2,1H3,(H,28,33)(H2,30,31,34,35)/t21-/m0/s1 | InChI=1S/C22H17F4N5O3/c1-31-17(8-9-28-31)21(19(33)29-20(34)30-21)11-27-18(32)15-7-6-14(23)10-16(15)12-2-4-13(5-3-12)22(24,25)26/h2-10H,11H2,1H3,(H,27,32)(H2,29,30,33,34)/t21-/m1/s1 |
| InChi key | LPQXZOJIUVOCAL-NRFANRHFSA-N | QUNSQTFKUUXCCS-OAQYLSRUSA-N |
| Molecular formular | C22H16F5N5O3 | C22H17F4N5O3 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 7 | 7 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 3 | 3 |