Structure details of probe JNJ-78911118 and control JNJ-77914993
| JNJ-78911118 | JNJ-77914993 | |
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| IUPAC name | (5-(2-(4-chloro-pyridin-2-yl)-2,2-difluoro-ethoxy)-6-methyl-pyrazin-2-yl)-((pyridin-3-yl)-methylamino)-methanone | (5-(((3,4-difluoro-phenyl)-methoxy)-methyl)-pyrazin-2-yl)-((pyridin-3-yl)-methylamino)-methanone |
| Molecular weight | 419.1 g/mol | 370.12 g/mol |
| SMILES | Cc1c(ncc(C(NCc2cccnc2)=O)n1)OCC(c1cc(ccn1)[Cl])(F)F | C(c1cccnc1)NC(c1cnc(COCc2ccc(c(c2)F)F)cn1)=O |
| InChi | InChI=1S/C19H16ClF2N5O2/c1-12-18(29-11-19(21,22)16-7-14(20)4-6-24-16)26-10-15(27-12)17(28)25-9-13-3-2-5-23-8-13/h2-8,10H,9,11H2,1H3,(H,25,28) | InChI=1S/C19H16F2N4O2/c20-16-4-3-13(6-17(16)21)11-27-12-15-9-24-18(10-23-15)19(26)25-8-14-2-1-5-22-7-14/h1-7,9-10H,8,11-12H2,(H,25,26) |
| InChi key | YPXUKPNZQTWCRR-UHFFFAOYSA-N | DFRXRGBPBSNHGP-UHFFFAOYSA-N |
| Molecular formular | C19H16ClF2N5O2 | C19H16F2N4O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 8 | 8 |
| Number of hydrogen bond acceptors | 7 | 6 |
| Number of hydrogen bond donors | 1 | 1 |