JG7
Summary
| Name: | (2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide |
| Formula: | C26 H33 Cl F3 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 604.085 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-4-{[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide |
| OpenEye OEToolkits | 1.9.2 | (2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C5(C(=O)N2C(C(=O)NC1(C=[N@H])CC1)CC(C2)S(=O)(=O)c4ccc(N3CCN(CC)CC3)cc4Cl)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C26H33ClF3N5O4S/c1-2-33-9-11-34(12-10-33)17-3-4-21(19(27)13-17)40(38,39)18-14-20(22(36)32-24(16-31)5-6-24)35(15-18)23(37)25(7-8-25)26(28,29)30/h3-4,13,16,18,20,31H,2,5-12,14-15H2,1H3,(H,32,36)/b31-16+/t18-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | XSYZXEOMVXQXMI-DJQPUNJJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1CCN(CC1)c2ccc(c(Cl)c2)[S](=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=N |
| SMILES | CACTVS | 3.385 | CCN1CCN(CC1)c2ccc(c(Cl)c2)[S](=O)(=O)[CH]3C[CH](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)C(F)(F)F)S(=O)(=O)c4ccc(cc4Cl)N5CCN(CC5)CC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCN1CCN(CC1)c2ccc(c(c2)Cl)S(=O)(=O)C3CC(N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=N |
