5WC
Summary
| Name: | 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide |
| Formula: | C23 H22 Cl F N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 484.911 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/m1/s1 |
| InChIKey | InChI | 1.03 | YAALCKJNOOFODD-SKNMWMDOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn3nc(C(N)=O)c4ccncc34)c5cccc(Cl)c5F |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH]1C[CH]2C[CH]2N1C(=O)Cn3nc(C(N)=O)c4ccncc34)c5cccc(Cl)c5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@H](c1cccc(c1F)Cl)NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn4c5cnccc5c(n4)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(c1cccc(c1F)Cl)NC(=O)C2CC3CC3N2C(=O)Cn4c5cnccc5c(n4)C(=O)N |
