HW7
Summary
| Name: | 6-({(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine |
| Formula: | C21 H27 Cl F N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 407.909 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-({(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrrolidin-3-yl}methyl)-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 1.7.6 | 6-[[(3R,4R)-4-[4-(3-chloranyl-5-fluoranyl-phenoxy)butoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc3cc(OCCCCOC1C(CNC1)Cc2nc(N)cc(c2)C)cc(Cl)c3 |
| InChI | InChI | 1.03 | InChI=1S/C21H27ClFN3O2/c1-14-6-18(26-21(24)7-14)8-15-12-25-13-20(15)28-5-3-2-4-27-19-10-16(22)9-17(23)11-19/h6-7,9-11,15,20,25H,2-5,8,12-13H2,1H3,(H2,24,26)/t15-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | AXHBVFDWXKWFTE-QRWLVFNGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCOc3cc(F)cc(Cl)c3)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCOc3cc(F)cc(Cl)c3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCOc3cc(cc(c3)Cl)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)CC2CNCC2OCCCCOc3cc(cc(c3)Cl)F |
