XHE
Summary
| Name: | ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide |
| Formula: | C28 H32 F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 493.57 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H32FN3O4/c1-16-10-19(29)11-17(2)27(16)36-24-9-6-18(28(3,4)35)12-21(24)22-15-32(5)26(34)13-23(22)30-14-25(33)31-20-7-8-20/h6,9-13,15,20,30,35H,7-8,14H2,1-5H3,(H,31,33) |
| InChIKey | InChI | 1.06 | MPIHILGEFGFWAJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C=C(C(=CC1=O)NCC(=O)NC2CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O |
| SMILES | CACTVS | 3.385 | CN1C=C(C(=CC1=O)NCC(=O)NC2CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)NC4CC4)C)C(C)(C)O)C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)NC4CC4)C)C(C)(C)O)C)F |
