Structure details of probe PF-04418948 and control PF-04475866
| PF-04418948 | PF-04475866 | |
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| IUPAC name | 1-((4-fluoro-phenyl)-formyl)-3-((8-methoxy-bicyclo[4.4.0]deca-1,3,5,7,9-pentaen-3-yloxy)-methyl)-azetidine-3-carboxylic acid | 3-((4-bromo-phenoxy)-methyl)-1-((4-fluoro-phenyl)-formyl)-azetidine-3-carboxylic acid |
| Molecular weight | 409.1 | 407.0 g/mol |
| SMILES | COc1ccc2cc(ccc2c1)OCC1(CN(C1)C(c1ccc(cc1)F)=O)C(O)=O | C1C(CN1C(c1ccc(cc1)F)=O)(COc1ccc(cc1)[Br])C(O)=O |
| InChi | InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28) | InChI=1S/C18H15BrFNO4/c19-13-3-7-15(8-4-13)25-11-18(17(23)24)9-21(10-18)16(22)12-1-5-14(20)6-2-12/h1-8H,9-11H2,(H,23,24) |
| InChi key | LWJGMYMNSNVCEM-UHFFFAOYSA-N | KBYIQQODUSXDFL-UHFFFAOYSA-N |
| Molecular formular | C23H20FNO5 | C18H15BrFNO4 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 7 | 6 |
| Number of hydrogen bond acceptors | 7 | 6 |
| Number of hydrogen bond donors | 1 | 1 |