1C1
Summary
| Name: | amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](oxo)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methanimi nium |
| Synonyms: | [amino({[(1R,2R)-1-{[(4-chloro-3- fluorophenyl)carbamoyl]formamido}-2,3-dihydro-1H- inden-2-yl]methyl}amino)methylidene]azanium |
| Formula: | C19 H20 Cl F N5 O2 |
| Formal charge: | 1 |
| Formula weight: | 404.846 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](oxo)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methaniminium |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(1R,2R)-1-[[2-[(4-chloranyl-3-fluoranyl-phenyl)amino]-2-oxidanylidene-ethanoyl]amino]-2,3-dihydro-1H-inden-2-yl]methylamino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3CNC(=[NH2+])\N |
| InChI | InChI | 1.03 | InChI=1S/C19H19ClFN5O2/c20-14-6-5-12(8-15(14)21)25-17(27)18(28)26-16-11(9-24-19(22)23)7-10-3-1-2-4-13(10)16/h1-6,8,11,16H,7,9H2,(H,25,27)(H,26,28)(H4,22,23,24)/p+1/t11-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | PZYMVIYVOCOSHZ-BDJLRTHQSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=[NH2+])NC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3 |
| SMILES | CACTVS | 3.370 | NC(=[NH2+])NC[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C[C@@H]([C@H]2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=[NH2+])N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=[NH2+])N |
