A1EK4
Summary
| Name: | 1-[[2-[5-(aminomethyl)thiophen-2-yl]oxy-5-chloranyl-4-fluoranyl-phenyl]methylidene]-6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-1$l^{4},3,5-triazinane-2,4-dione |
| Formula: | C29 H23 Cl2 F N8 O4 S |
| Formal charge: | 0 |
| Formula weight: | 669.514 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{E})-1-[[2-[5-(aminomethyl)thiophen-2-yl]oxy-5-chloranyl-4-fluoranyl-phenyl]methyl]-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[(2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-1,3,5-triazinane-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H23Cl2FN8O4S/c1-38-12-16-8-23(20(31)9-22(16)37-38)35-27-36-28(42)40(13-15-3-2-6-34-26(15)41)29(43)39(27)14-17-7-19(30)21(32)10-24(17)44-25-5-4-18(11-33)45-25/h2-10,12H,11,13-14,33H2,1H3,(H,34,41)(H,35,36,42) |
| InChIKey | InChI | 1.06 | ILCULUPLVYBALS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc2cc(N=C3NC(=O)N(CC4=CC=CNC4=O)C(=O)N3Cc5cc(Cl)c(F)cc5Oc6sc(CN)cc6)c(Cl)cc2n1 |
| SMILES | CACTVS | 3.385 | Cn1cc2cc(N=C3NC(=O)N(CC4=CC=CNC4=O)C(=O)N3Cc5cc(Cl)c(F)cc5Oc6sc(CN)cc6)c(Cl)cc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc2cc(c(cc2n1)Cl)/N=C/3\NC(=O)N(C(=O)N3Cc4cc(c(cc4Oc5ccc(s5)CN)F)Cl)CC6=CC=CNC6=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc2cc(c(cc2n1)Cl)N=C3NC(=O)N(C(=O)N3Cc4cc(c(cc4Oc5ccc(s5)CN)F)Cl)CC6=CC=CNC6=O |
