JRR
Summary
| Name: | 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| Formula: | C21 H29 F N4 O |
| Formal charge: | 0 |
| Formula weight: | 372.48 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 1.7.0 | 6-[[(3R,4R)-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)cc(c3)C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCCc3cccc(F)c3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCCc3cccc(c3)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3cccc(c3)F |
| InChI | InChI | 1.03 | InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | NESZTSPBRDBHCW-XLIONFOSSA-N |
