CKK
Summary
| Name: | N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide |
| Formula: | C27 H27 F2 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 535.545 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide |
| OpenEye OEToolkits | 1.5.0 | N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluoro-phenyl]carbamoyl]-2-(4-fluorophenyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1ccc(cc1)CC(=O)NC(=O)Nc5ccc(Oc4ncnn2c4c(cc2)CN3CCC(N)CC3)c(F)c5 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23 |
| SMILES | CACTVS | 3.341 | NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F |
| InChI | InChI | 1.03 | InChI=1S/C27H27F2N7O3/c28-19-3-1-17(2-4-19)13-24(37)34-27(38)33-21-5-6-23(22(29)14-21)39-26-25-18(7-12-36(25)32-16-31-26)15-35-10-8-20(30)9-11-35/h1-7,12,14,16,20H,8-11,13,15,30H2,(H2,33,34,37,38) |
| InChIKey | InChI | 1.03 | YQQFRBUHZZNTGY-UHFFFAOYSA-N |
