DWF
Summary
| Name: | N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
| Formula: | C29 H25 F2 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 593.601 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
| OpenEye OEToolkits | 1.7.6 | N1'-[3-fluoranyl-4-[2-[[3-(methylsulfonylmethyl)phenyl]amino]pyrimidin-4-yl]oxy-phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)NC(=O)C5(C(=O)Nc4ccc(Oc2nc(ncc2)Nc3cccc(c3)CS(=O)(=O)C)c(F)c4)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C29H25F2N5O5S/c1-42(39,40)17-18-3-2-4-21(15-18)35-28-32-14-11-25(36-28)41-24-10-9-22(16-23(24)31)34-27(38)29(12-13-29)26(37)33-20-7-5-19(30)6-8-20/h2-11,14-16H,12-13,17H2,1H3,(H,33,37)(H,34,38)(H,32,35,36) |
| InChIKey | InChI | 1.03 | SEERCQIVLBZZJL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)n2)c1 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)n2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)Cc1cccc(c1)Nc2nccc(n2)Oc3ccc(cc3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)Cc1cccc(c1)Nc2nccc(n2)Oc3ccc(cc3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F |
