H5W
Summary
| Name: | 6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| Formula: | C21 H26 F N3 O |
| Formal charge: | 0 |
| Formula weight: | 355.449 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 1.7.6 | 6-[[(3R,4R)-4-[(E)-4-(3-fluorophenyl)but-3-enoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cccc(c1)/C=C/CCOC2C(CNC2)Cc3nc(N)cc(c3)C |
| InChI | InChI | 1.03 | InChI=1S/C21H26FN3O/c1-15-9-19(25-21(23)10-15)12-17-13-24-14-20(17)26-8-3-2-5-16-6-4-7-18(22)11-16/h2,4-7,9-11,17,20,24H,3,8,12-14H2,1H3,(H2,23,25)/b5-2+/t17-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | GKGVFZUGOXZFKN-YUOLOVIMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCC\C=C\c3cccc(F)c3)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(N)nc(C[CH]2CNC[CH]2OCCC=Cc3cccc(F)c3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCC/C=C/c3cccc(c3)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)CC2CNCC2OCCC=Cc3cccc(c3)F |
