3XF
Summary
| Name: | 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine |
| Formula: | C20 H33 F2 N5 O |
| Formal charge: | 0 |
| Formula weight: | 397.506 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 1.7.0 | 6-[[(3S,4S)-4-[2-[[2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(C1NCCCC1)CNCCOC3C(Cc2nc(N)cc(c2)C)CNC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCC(F)(F)[C@H]3CCCCN3)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)[CH]3CCCCN3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCC([C@H]3CCCCN3)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(C3CCCCN3)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C20H33F2N5O/c1-14-8-16(27-19(23)9-14)10-15-11-25-12-17(15)28-7-6-24-13-20(21,22)18-4-2-3-5-26-18/h8-9,15,17-18,24-26H,2-7,10-13H2,1H3,(H2,23,27)/t15-,17+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | PYDITBVREMCKIX-CGTJXYLNSA-N |
