Structure details of probe JNJ-79883960 and control JNJ-78832000
| JNJ-79883960 | JNJ-78832000 | |
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| IUPAC name | 2-dimethylamino-4-(2-oxo-2-(1,2,7,8-tetraaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-3-ylamino)-ethyl)-9-(trifluoro-methyl)-3,4-diaza-bicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one | 2-(3,3-difluoro-azetidin-1-yl)-4-(2-oxo-2-(1,7,8-triaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-3-ylamino)-ethyl)-9-(trifluoro-methyl)-3,4-diaza-bicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one |
| Molecular weight | 432.13 g/mol | 479.11 g/mol |
| SMILES | CN(C)C1c2cc(ccc2C(N(CC(Nc2ccc3nncn3n2)=O)N=1)=O)C(F)(F)F | C(C(Nc1ccc2nncn2c1)=O)N1C(c2ccc(cc2C(=N1)N1CC(C1)(F)F)C(F)(F)F)=O |
| InChi | InChI=1S/C18H15F3N8O2/c1-27(2)16-12-7-10(18(19,20)21)3-4-11(12)17(31)28(26-16)8-15(30)23-13-5-6-14-24-22-9-29(14)25-13/h3-7,9H,8H2,1-2H3,(H,23,25,30) | InChI=1S/C20H14F5N7O2/c21-19(22)8-31(9-19)17-14-5-11(20(23,24)25)1-3-13(14)18(34)32(29-17)7-16(33)27-12-2-4-15-28-26-10-30(15)6-12/h1-6,10H,7-9H2,(H,27,33) |
| InChi key | DYDFSGCLYIZSAQ-UHFFFAOYSA-N | QYHROBCDRVECQE-UHFFFAOYSA-N |
| Molecular formular | C18H15F3N8O2 | C20H14F5N7O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 8 | 7 |
| Number of hydrogen bond donors | 1 | 1 |