ODX
Summary
| Name: | 2-(3-chloro-5-{[(1S,2S)-2-hydroxycyclopentyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide |
| Formula: | C19 H22 Cl N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 359.85 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(3-chloro-5-{[(1S,2S)-2-hydroxycyclopentyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide |
| OpenEye OEToolkits | 2.0.7 | 2-[3-chloranyl-5-[[(1~{S},2~{S})-2-oxidanylcyclopentyl]amino]phenyl]-~{N}-(4-methylpyridin-3-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1cnccc1C)Cc1cc(NC2CCCC2O)cc(Cl)c1 |
| InChI | InChI | 1.06 | InChI=1S/C19H22ClN3O2/c1-12-5-6-21-11-17(12)23-19(25)9-13-7-14(20)10-15(8-13)22-16-3-2-4-18(16)24/h5-8,10-11,16,18,22,24H,2-4,9H2,1H3,(H,23,25)/t16-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | SXRYZSBUMPNSOT-WMZOPIPTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[C@H]3CCC[C@@H]3O)c2 |
| SMILES | CACTVS | 3.385 | Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[CH]3CCC[CH]3O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)N[C@H]3CCC[C@@H]3O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)NC3CCCC3O |
