8BX
Summary
| Name: | 6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| Formula: | C21 H27 Cl F2 N4 O |
| Formal charge: | 0 |
| Formula weight: | 424.915 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 1.7.0 | 6-[[(3R,4R)-4-[2-[[2-(2-chlorophenyl)-2,2-difluoro-ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccccc1C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3Cl)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccccc3Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccccc3Cl)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3ccccc3Cl)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C21H27ClF2N4O/c1-14-8-16(28-20(25)9-14)10-15-11-27-12-19(15)29-7-6-26-13-21(23,24)17-4-2-3-5-18(17)22/h2-5,8-9,15,19,26-27H,6-7,10-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | JVSYUOBMDVYGPZ-BEFAXECRSA-N |
