F3L
Summary
| Name: | 4-[(3~{S},4~{S})-4-(aminomethyl)-1-(5-chloranylpyridin-2-yl)sulfonyl-4-oxidanyl-pyrrolidin-3-yl]oxy-2-fluoranyl-benzenecarbonitrile |
| Synonyms: | 4-[(3S,4S)-4-(aminomethyl)-1-(5-chloropyridin-2-yl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile CHEMBL4550510 |
| Formula: | C17 H16 Cl F N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 426.85 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(3~{S},4~{S})-4-(aminomethyl)-1-(5-chloranylpyridin-2-yl)sulfonyl-4-oxidanyl-pyrrolidin-3-yl]oxy-2-fluoranyl-benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H16ClFN4O4S/c18-12-2-4-16(22-7-12)28(25,26)23-8-15(17(24,9-21)10-23)27-13-3-1-11(6-20)14(19)5-13/h1-5,7,15,24H,8-10,21H2/t15-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | IQEGRQYYSXOUJI-RDJZCZTQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@]1(O)CN(C[C@@H]1Oc2ccc(C#N)c(F)c2)[S](=O)(=O)c3ccc(Cl)cn3 |
| SMILES | CACTVS | 3.385 | NC[C]1(O)CN(C[CH]1Oc2ccc(C#N)c(F)c2)[S](=O)(=O)c3ccc(Cl)cn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1O[C@H]2CN(C[C@]2(CN)O)S(=O)(=O)c3ccc(cn3)Cl)F)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1OC2CN(CC2(CN)O)S(=O)(=O)c3ccc(cn3)Cl)F)C#N |
