IHM
Summary
| Name: | N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)acetamide |
| Formula: | C29 H28 F2 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 534.554 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)acetamide |
| OpenEye OEToolkits | 1.7.6 | N-[3-[1-[(1S)-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]-2-(1-oxidanidylpyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)Oc2ccc(cc2OCC1CC1)C(n3nc(cc3)c4cccc(NC(=O)C)c4)Cc5cc[n+]([O-])cc5 |
| InChI | InChI | 1.03 | InChI=1S/C29H28F2N4O4/c1-19(36)32-24-4-2-3-22(16-24)25-11-14-35(33-25)26(15-20-9-12-34(37)13-10-20)23-7-8-27(39-29(30)31)28(17-23)38-18-21-5-6-21/h2-4,7-14,16-17,21,26,29H,5-6,15,18H2,1H3,(H,32,36)/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | QEFVLMGONWRDJH-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)Nc1cccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+]([O-])cc3)c4ccc(OC(F)F)c(OCC5CC5)c4 |
| SMILES | CACTVS | 3.370 | CC(=O)Nc1cccc(c1)c2ccn(n2)[CH](Cc3cc[n+]([O-])cc3)c4ccc(OC(F)F)c(OCC5CC5)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)Nc1cccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+](cc3)[O-])c4ccc(c(c4)OCC5CC5)OC(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)Nc1cccc(c1)c2ccn(n2)C(Cc3cc[n+](cc3)[O-])c4ccc(c(c4)OCC5CC5)OC(F)F |
