FZE
Summary
| Name: | 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one |
| Formula: | C30 H37 F2 N5 O |
| Formal charge: | 0 |
| Formula weight: | 521.644 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-1,7-naphthyridin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H37F2N5O/c1-17-11-20(15-33-14-17)24-16-34-28(27-23(24)12-18(2)29(38)37-27)36-26-13-21-4-6-25(35-21)22(26)5-3-19-7-9-30(31,32)10-8-19/h11-12,14-16,19,21-22,25-26,35H,3-10,13H2,1-2H3,(H,34,36)(H,37,38)/t21-,22-,25+,26-/m1/s1 |
| InChIKey | InChI | 1.03 | XSDXNVMLXLEGSP-ULDOEVFSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cncc(c1)c2cnc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC5CCC(F)(F)CC5)c6NC(=O)C(=Cc26)C |
| SMILES | CACTVS | 3.385 | Cc1cncc(c1)c2cnc(N[CH]3C[CH]4CC[CH](N4)[CH]3CCC5CCC(F)(F)CC5)c6NC(=O)C(=Cc26)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)N[C@@H]4C[C@H]5CC[C@@H]([C@H]4CCC6CCC(CC6)(F)F)N5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)NC4CC5CCC(C4CCC6CCC(CC6)(F)F)N5 |
