Structure details of probe PF-04457845 and control PF-04875474
| PF-04457845 | PF-04875474 | |
|---|---|---|
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| IUPAC name | (pyridazin-3-ylamino)-(4-(3-(5-(trifluoro-methyl)-pyridin-2-yloxy)-benzyl)-piperidin-1-yl)-methanone | (pyridazin-3-ylamino)-(3-(3-(6-(5-(trifluoro-methyl)-pyridin-2-yloxy)-pyrazin-2-yl)-allyl)-azetidin-1-yl)-methanone |
| Molecular weight | 455.53 | 457.1 g/mol |
| SMILES | C1CN(CCC1=Cc1cccc(c1)Oc1ccc(cn1)C(F)(F)F)C(Nc1cccnn1)=O | C(/C=C/c1cncc(n1)Oc1ccc(cn1)C(F)(F)F)C1CN(C1)C(Nc1cccnn1)=O |
| InChi | InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) | InChI=1S/C21H18F3N7O2/c22-21(23,24)15-6-7-18(26-9-15)33-19-11-25-10-16(28-19)4-1-3-14-12-31(13-14)20(32)29-17-5-2-8-27-30-17/h1-2,4-11,14H,3,12-13H2,(H,29,30,32)/b4-1+ |
| InChi key | BATCTBJIJJEPHM-UHFFFAOYSA-N | WBFGOFIEIRLCBO-DAFODLJHSA-N |
| Molecular formular | C23H20F3N5O2 | C21H18F3N7O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 7 | 9 |
| Number of hydrogen bond acceptors | 6 | 8 |
| Number of hydrogen bond donors | 1 | 1 |