2TF
Summary
| Name: | (2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol |
| Formula: | C21 H23 F3 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 484.492 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[4-[(2S)-4-(6-azanylpyridin-3-yl)sulfonyl-2-prop-1-ynyl-piperazin-1-yl]phenyl]-3,3,3-tris(fluoranyl)propane-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)(F)F)CO)CC3 |
| InChI | InChI | 1.03 | InChI=1S/C21H23F3N4O4S/c1-2-3-17-13-27(33(31,32)18-8-9-19(25)26-12-18)10-11-28(17)16-6-4-15(5-7-16)20(30,14-29)21(22,23)24/h4-9,12,17,29-30H,10-11,13-14H2,1H3,(H2,25,26)/t17-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | HZYIALCWDCIMRP-FXAWDEMLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3 |
| SMILES | CACTVS | 3.385 | CC#C[CH]1CN(CCN1c2ccc(cc2)[C](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](CO)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC#CC1CN(CCN1c2ccc(cc2)C(CO)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N |
