QTO
Summary
| Name: | (8S)-6-(6-anilinopyrimidin-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid |
| Formula: | C18 H19 F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 342.367 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8S)-6-(6-anilinopyrimidin-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (8~{S})-8-fluoranyl-6-(6-phenylazanylpyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1(F)CN(CC21CCC2)c1cc(Nc2ccccc2)ncn1 |
| InChI | InChI | 1.03 | InChI=1S/C18H19FN4O2/c19-18(16(24)25)11-23(10-17(18)7-4-8-17)15-9-14(20-12-21-15)22-13-5-2-1-3-6-13/h1-3,5-6,9,12H,4,7-8,10-11H2,(H,24,25)(H,20,21,22)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | SGZPNVIZJRFOKP-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@]1(F)CN(CC12CCC2)c3cc(Nc4ccccc4)ncn3 |
| SMILES | CACTVS | 3.385 | OC(=O)[C]1(F)CN(CC12CCC2)c3cc(Nc4ccccc4)ncn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Nc2cc(ncn2)N3C[C@@](C4(C3)CCC4)(C(=O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Nc2cc(ncn2)N3CC4(CCC4)C(C3)(C(=O)O)F |
