AXW
Summary
Name: | 6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
Formula: | C20 H27 F N4 O |
Formal charge: | 0 |
Formula weight: | 358.453 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
OpenEye OEToolkits | 1.7.2 | 6-[[(3S,4S)-4-[2-[(2-fluorophenyl)methylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Fc1ccccc1CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C |
InChI | InChI | 1.03 | InChI=1S/C20H27FN4O/c1-14-8-17(25-20(22)9-14)10-16-12-24-13-19(16)26-7-6-23-11-15-4-2-3-5-18(15)21/h2-5,8-9,16,19,23-24H,6-7,10-13H2,1H3,(H2,22,25)/t16-,19+/m0/s1 |
InChIKey | InChI | 1.03 | PMZVISPCVPVOFN-QFBILLFUSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3ccccc3F)c1 |
SMILES | CACTVS | 3.370 | Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3ccccc3F)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccccc3F |
SMILES | OpenEye OEToolkits | 1.7.2 | Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccccc3F |