3XE
Summary
| Name: | (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine |
| Formula: | C21 H32 F2 N4 O |
| Formal charge: | 0 |
| Formula weight: | 394.502 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine |
| OpenEye OEToolkits | 1.7.0 | (2S,4S)-2-[[(3R,4R)-4-[2-[(2,2-difluoro-2-phenyl-ethyl)amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-2,3,4,5-tetrahydropyridin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(c1ccccc1)CNCCOC2C(CNC2)CC3N=C(N)CC(C)C3 |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H]1C[C@@H](C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1 |
| SMILES | CACTVS | 3.370 | C[CH]1C[CH](C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H]1C[C@H](N=C(C1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccccc3)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1CC(N=C(C1)N)CC2CNCC2OCCNCC(c3ccccc3)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C21H32F2N4O/c1-15-9-18(27-20(24)10-15)11-16-12-26-13-19(16)28-8-7-25-14-21(22,23)17-5-3-2-4-6-17/h2-6,15-16,18-19,25-26H,7-14H2,1H3,(H2,24,27)/t15-,16+,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | DAHQXGAQQOLJFX-NBMJBFSESA-N |
