A1JV2
Summary
| Name: | (3~{R},4~{R})-1-[3-cyano-4-methyl-6-[(4-methyloxan-4-yl)amino]pyridin-2-yl]-4-propan-2-yl-pyrrolidine-3-carboxylic acid |
| Formula: | C21 H30 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 386.488 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R},4~{R})-1-[3-cyano-4-methyl-6-[(4-methyloxan-4-yl)amino]pyridin-2-yl]-4-propan-2-yl-pyrrolidine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H30N4O3/c1-13(2)16-11-25(12-17(16)20(26)27)19-15(10-22)14(3)9-18(23-19)24-21(4)5-7-28-8-6-21/h9,13,16-17H,5-8,11-12H2,1-4H3,(H,23,24)(H,26,27)/t16-,17+/m1/s1 |
| InChIKey | InChI | 1.06 | HMURUDWMZKQRAY-SJORKVTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H]1CN(C[C@@H]1C(O)=O)c2nc(NC3(C)CCOCC3)cc(C)c2C#N |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1CN(C[CH]1C(O)=O)c2nc(NC3(C)CCOCC3)cc(C)c2C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1C#N)N2C[C@@H]([C@H](C2)C(=O)O)C(C)C)NC3(CCOCC3)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1C#N)N2CC(C(C2)C(=O)O)C(C)C)NC3(CCOCC3)C |
