XHN
Summary
| Name: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide |
| Formula: | C31 H38 F N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 551.649 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H38FN3O5/c1-18-12-21(32)13-19(2)30(18)40-27-11-6-20(31(3,4)39)14-24(27)25-17-35(5)29(38)15-26(25)33-16-28(37)34-22-7-9-23(36)10-8-22/h6,11-15,17,22-23,33,36,39H,7-10,16H2,1-5H3,(H,34,37)/t22-,23- |
| InChIKey | InChI | 1.06 | AYFFWGHTVVFMSI-YHBQERECSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C=C(C(=CC1=O)NCC(=O)N[C@@H]2CC[C@@H](O)CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O |
| SMILES | CACTVS | 3.385 | CN1C=C(C(=CC1=O)NCC(=O)N[CH]2CC[CH](O)CC2)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)NC4CCC(CC4)O)C)C(C)(C)O)C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)NC4CCC(CC4)O)C)C(C)(C)O)C)F |
