Structure details of probe JNJ-54082730 and control JNJ-54103985
| JNJ-54082730 | JNJ-54103985 | |
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| IUPAC name | (3-(4-(difluoro-methyl)-1,5,7,9-tetraaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-2-yl)-4-methyl-piperidin-1-yl)-(2,6-dimethyl-pyridin-4-yl)-methanone | (3-(4-(difluoro-methyl)-1,5,7,9-tetraaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-2-yl)-4-methyl-piperidin-1-yl)-(2,6-dimethyl-pyridin-4-yl)-methanone |
| Molecular weight | 400.18 g/mol | 400.18 g/mol |
| SMILES | Cc1cc(cc(C)n1)C(N1CC[C@@H](C)[C@@H](C1)c1cc(C(F)F)nc2ncnn12)=O | Cc1cc(cc(C)n1)C(N1CC[C@H](C)[C@H](C1)c1cc(C(F)F)nc2ncnn12)=O |
| InChi | InChI=1S/C20H22F2N6O/c1-11-4-5-27(19(29)14-6-12(2)25-13(3)7-14)9-15(11)17-8-16(18(21)22)26-20-23-10-24-28(17)20/h6-8,10-11,15,18H,4-5,9H2,1-3H3/t11-,15-/m1/s1 | InChI=1S/C20H22F2N6O/c1-11-4-5-27(19(29)14-6-12(2)25-13(3)7-14)9-15(11)17-8-16(18(21)22)26-20-23-10-24-28(17)20/h6-8,10-11,15,18H,4-5,9H2,1-3H3/t11-,15-/m0/s1 |
| InChi key | OKZITNMVZCTKEZ-IAQYHMDHSA-N | OKZITNMVZCTKEZ-NHYWBVRUSA-N |
| Molecular formular | C20H22F2N6O | C20H22F2N6O |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 4 | 4 |
| Number of hydrogen bond acceptors | 6 | 6 |
| Number of hydrogen bond donors | 0 | 0 |