BOV
Summary
| Name: | 4-fluoranyl-~{N}-[(2~{S})-1-[2-(2-fluoranylethanoyl)-2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide |
| Formula: | C22 H27 F2 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 463.478 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-fluoranyl-~{N}-[(2~{S})-1-[2-(2-fluoranylethanoyl)-2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H27F2N5O4/c1-12(2)8-17(27-21(32)18-9-14-15(24)4-3-5-16(14)26-18)22(33)28-29(19(30)10-23)11-13-6-7-25-20(13)31/h3-5,9,12-13,17,26H,6-8,10-11H2,1-2H3,(H,25,31)(H,27,32)(H,28,33)/t13-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | MRCDFPNCOHGYQJ-GUYCJALGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1[nH]c2cccc(F)c2c1)C(=O)NN(C[C@@H]3CCNC3=O)C(=O)CF |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1[nH]c2cccc(F)c2c1)C(=O)NN(C[CH]3CCNC3=O)C(=O)CF |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)NN(C[C@@H]1CCNC1=O)C(=O)CF)NC(=O)c2cc3c([nH]2)cccc3F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NN(CC1CCNC1=O)C(=O)CF)NC(=O)c2cc3c([nH]2)cccc3F |
