V5U
Summary
| Name: | (6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide |
| Formula: | C22 H23 F3 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 504.465 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 3-azanyl-~{N}-[4-[(3~{S},4~{S})-4-azanyl-3-methoxy-piperidin-1-yl]pyridin-3-yl]-6-[3-(trifluoromethyloxy)pyridin-2-yl]pyrazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)Oc1cccnc1c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC(N)C(C1)OC |
| InChI | InChI | 1.06 | InChI=1S/C22H23F3N8O3/c1-35-17-11-33(8-5-12(17)26)15-4-7-28-9-13(15)32-21(34)19-20(27)30-10-14(31-19)18-16(3-2-6-29-18)36-22(23,24)25/h2-4,6-7,9-10,12,17H,5,8,11,26H2,1H3,(H2,27,30)(H,32,34)/t12-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | FEFAAFLIBQXOAO-YVEFUNNKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1CN(CC[C@@H]1N)c2ccncc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F |
| SMILES | CACTVS | 3.385 | CO[CH]1CN(CC[CH]1N)c2ccncc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@H]1CN(CC[C@@H]1N)c2ccncc2NC(=O)c3c(ncc(n3)c4c(cccn4)OC(F)(F)F)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1CN(CCC1N)c2ccncc2NC(=O)c3c(ncc(n3)c4c(cccn4)OC(F)(F)F)N |
