2TE
Summary
| Name: | (2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol |
| Formula: | C24 H25 F3 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 506.541 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[4-[(1R,2S,4R)-4-(6-azanylpyridin-3-yl)sulfonyl-2-prop-1-ynyl-piperazin-1-yl]phenyl]-1,1,1-tris(fluoranyl)hex-4-yn-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(CC#CC)C(F)(F)F)CC3 |
| InChI | InChI | 1.03 | InChI=1S/C24H25F3N4O3S/c1-3-5-13-23(32,24(25,26)27)18-7-9-19(10-8-18)31-15-14-30(17-20(31)6-4-2)35(33,34)21-11-12-22(28)29-16-21/h7-12,16,20,32H,13-15,17H2,1-2H3,(H2,28,29)/t20-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | DWZSLEBNXFXVGP-NZQKXSOJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC#CC[C@@](O)(c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F |
| SMILES | CACTVS | 3.370 | CC#CC[C](O)(c1ccc(cc1)N2CCN(C[CH]2C#CC)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC#CC[C@@](c1ccc(cc1)[N@@]2CC[N@](C[C@@H]2C#CC)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC#CCC(c1ccc(cc1)N2CCN(CC2C#CC)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O |
