A1C20
Summary
| Name: | N-{(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}-N-[2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]propanamide |
| Synonyms: | N-{(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}-N-[2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide bound form |
| Formula: | C27 H33 Cl N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 497.029 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}-N-[2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]propanamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]-~{N}-[2-(4-methyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)ethyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1ccc(cc1)OCC(=O)NC1CCC(CC1)N(CCc1c[NH]c2nccc(C)c21)C(=O)CC |
| InChI | InChI | 1.06 | InChI=1S/C27H33ClN4O3/c1-3-25(34)32(15-13-19-16-30-27-26(19)18(2)12-14-29-27)22-8-6-21(7-9-22)31-24(33)17-35-23-10-4-20(28)5-11-23/h4-5,10-12,14,16,21-22H,3,6-9,13,15,17H2,1-2H3,(H,29,30)(H,31,33)/t21-,22- |
| InChIKey | InChI | 1.06 | ZTFJZVNYYJZCQB-HZCBDIJESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N(CCc1c[nH]c2nccc(C)c12)[C@@H]3CC[C@H](CC3)NC(=O)COc4ccc(Cl)cc4 |
| SMILES | CACTVS | 3.385 | CCC(=O)N(CCc1c[nH]c2nccc(C)c12)[CH]3CC[CH](CC3)NC(=O)COc4ccc(Cl)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N(CCc1c[nH]c2c1c(ccn2)C)C3CCC(CC3)NC(=O)COc4ccc(cc4)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N(CCc1c[nH]c2c1c(ccn2)C)C3CCC(CC3)NC(=O)COc4ccc(cc4)Cl |
