YQY
Summary
| Name: | [3-(AMINOMETHYL)-3-OXIDANYL-AZETIDIN-1-YL]-[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]METHANONE |
| Formula: | C17 H15 F3 I N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 477.22 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [3-(aminomethyl)-3-hydroxyazetidin-1-yl]{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}methanone |
| OpenEye OEToolkits | 1.9.2 | [3-(aminomethyl)-3-oxidanyl-azetidin-1-yl]-[3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N3CC(O)(CN)C3 |
| InChI | InChI | 1.03 | InChI=1S/C17H15F3IN3O2/c18-11-3-2-10(16(25)24-7-17(26,6-22)8-24)15(14(11)20)23-13-4-1-9(21)5-12(13)19/h1-5,23,26H,6-8,22H2 |
| InChIKey | InChI | 1.03 | GLTAPZSWBNABCW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCC1(O)CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F |
| SMILES | CACTVS | 3.385 | NCC1(O)CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(CN)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(CN)O |
