A1EZO
Summary
| Name: | (2~{S},3~{S})-3-[[6-cyclopropyl-5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid |
| Synonyms: | Onradivir |
| Formula: | C22 H22 F2 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 440.446 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S})-3-[[6-cyclopropyl-5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H22F2N6O2/c23-12-7-13-18(29-30-19(13)25-8-12)21-27-17(11-5-6-11)15(24)20(28-21)26-16-10-3-1-9(2-4-10)14(16)22(31)32/h7-11,14,16H,1-6H2,(H,31,32)(H,25,29,30)(H,26,27,28)/t9-,10+,14-,16-/m0/s1 |
| InChIKey | InChI | 1.06 | JCHDJLSIYWBAHI-UEVPNFDOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc3nc(nc(C4CC4)c3F)c5n[nH]c6ncc(F)cc56 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1C2CCC(CC2)[CH]1Nc3nc(nc(C4CC4)c3F)c5n[nH]c6ncc(F)cc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cnc2c1c(n[nH]2)c3nc(c(c(n3)N[C@@H]4[C@H](C5CCC4CC5)C(=O)O)F)C6CC6)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cnc2c1c(n[nH]2)c3nc(c(c(n3)NC4C5CCC(C4C(=O)O)CC5)F)C6CC6)F |
