X2E
Summary
| Name: | 6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| Formula: | C22 H31 F N4 O |
| Formal charge: | 0 |
| Formula weight: | 386.506 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 1.7.2 | 6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cccc(c1)CC(NCCOC2C(CNC2)Cc3nc(N)cc(c3)C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3 |
| SMILES | CACTVS | 3.370 | C[CH](Cc1cccc(F)c1)NCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@H](C)Cc3cccc(c3)F |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1cc(nc(c1)N)CC2CNCC2OCCNC(C)Cc3cccc(c3)F |
| InChI | InChI | 1.03 | InChI=1S/C22H31FN4O/c1-15-8-20(27-22(24)9-15)12-18-13-25-14-21(18)28-7-6-26-16(2)10-17-4-3-5-19(23)11-17/h3-5,8-9,11,16,18,21,25-26H,6-7,10,12-14H2,1-2H3,(H2,24,27)/t16-,18-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | AUSIEXNWJKDTQY-BLIXFSHQSA-N |
