A1AA0
Summary
| Name: | 4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide |
| Synonyms: | EDP-235 |
| Formula: | C28 H28 F3 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 539.549 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4,6,7-tris(fluoranyl)-~{N}-[(2~{S})-1-[(2'~{S},3~{R})-2'-(iminomethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-~{N}-methyl-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc(F)c(F)c2[NH]c(cc12)C(=O)N(C)C(CC(C)C)C(=O)N1CC2(CC1C=N)c1ccccc1NC2=O |
| InChI | InChI | 1.06 | InChI=1S/C28H28F3N5O3/c1-14(2)8-22(35(3)25(37)21-9-16-18(29)10-19(30)23(31)24(16)33-21)26(38)36-13-28(11-15(36)12-32)17-6-4-5-7-20(17)34-27(28)39/h4-7,9-10,12,14-15,22,32-33H,8,11,13H2,1-3H3,(H,34,39)/b32-12+/t15-,22+,28+/m1/s1 |
| InChIKey | InChI | 1.06 | HTIJRVKDMBVLCG-RAAJOXOESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N(C)C(=O)c1[nH]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C@]4(C[C@H]3C=N)C(=O)Nc5ccccc45 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N(C)C(=O)c1[nH]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C]4(C[CH]3C=N)C(=O)Nc5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C/[C@@H]1C[C@]2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c3cc4c(cc(c(c4[nH]3)F)F)F)c5ccccc5NC2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)N1CC2(CC1C=N)c3ccccc3NC2=O)N(C)C(=O)c4cc5c(cc(c(c5[nH]4)F)F)F |
