0EW
Summary
| Name: | N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide |
| Formula: | C22 H22 F4 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 530.492 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[(2~{S},5~{R})-6-azanyl-5-ethylsulfonyl-2-(fluoranylmethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluoranyl-phenyl]-2,2-bis(fluoranyl)-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCS(=O)(=O)C1(C)CCC(CF)(N=C1N)c1cc(ccc1F)NC(=O)c1cc2OC(F)(F)Oc2cn1 |
| InChI | InChI | 1.03 | InChI=1S/C22H22F4N4O5S/c1-3-36(32,33)20(2)6-7-21(11-23,30-19(20)27)13-8-12(4-5-14(13)24)29-18(31)15-9-16-17(10-28-15)35-22(25,26)34-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H2,27,30)(H,29,31)/t20-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | NDIQAOIHFVWZJQ-NHCUHLMSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)[C@]1(C)CC[C@](CF)(N=C1N)c2cc(NC(=O)c3cc4OC(F)(F)Oc4cn3)ccc2F |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)[C]1(C)CC[C](CF)(N=C1N)c2cc(NC(=O)c3cc4OC(F)(F)Oc4cn3)ccc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)[C@@]1(CC[C@@](N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OC(O4)(F)F)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)C1(CCC(N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OC(O4)(F)F)C |
