HW6
Summary
| Name: | 6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| Formula: | C22 H29 Cl F N3 O |
| Formal charge: | 0 |
| Formula weight: | 405.937 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 1.7.6 | 6-[[(3R,4R)-4-[5-(3-chloranyl-5-fluoranyl-phenyl)pentoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc(cc(Cl)c1)CCCCCOC2C(CNC2)Cc3nc(N)cc(c3)C |
| InChI | InChI | 1.03 | InChI=1S/C22H29ClFN3O/c1-15-7-20(27-22(25)8-15)11-17-13-26-14-21(17)28-6-4-2-3-5-16-9-18(23)12-19(24)10-16/h7-10,12,17,21,26H,2-6,11,13-14H2,1H3,(H2,25,27)/t17-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | MZDDSPGKIFAODF-UTKZUKDTSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3cc(F)cc(Cl)c3)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cc(F)cc(Cl)c3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3cc(cc(c3)Cl)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3cc(cc(c3)Cl)F |
