YHV
Summary
| Name: | 4-fluoro-N-[(1R,3S)-3-{(3S)-3-[(methanesulfonyl)(methyl)amino]pyrrolidin-1-yl}cyclohexyl]-7-methyl-1H-indole-2-carboxamide |
| Formula: | C22 H31 F N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 450.57 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-fluoro-N-[(1R,3S)-3-{(3S)-3-[(methanesulfonyl)(methyl)amino]pyrrolidin-1-yl}cyclohexyl]-7-methyl-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-fluoranyl-7-methyl-~{N}-[(1~{R},3~{S})-3-[(3~{S})-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(C)c2[NH]c(cc12)C(=O)NC1CCCC(C1)N1CCC(C1)N(C)S(C)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H31FN4O3S/c1-14-7-8-19(23)18-12-20(25-21(14)18)22(28)24-15-5-4-6-16(11-15)27-10-9-17(13-27)26(2)31(3,29)30/h7-8,12,15-17,25H,4-6,9-11,13H2,1-3H3,(H,24,28)/t15-,16+,17+/m1/s1 |
| InChIKey | InChI | 1.03 | ZLVKIBLQXFILMA-IKGGRYGDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN([C@H]1CCN(C1)[C@H]2CCC[C@H](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | CN([CH]1CCN(C1)[CH]2CCC[CH](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c2c1[nH]c(c2)C(=O)N[C@@H]3CCC[C@@H](C3)N4CC[C@@H](C4)N(C)S(=O)(=O)C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c2c1[nH]c(c2)C(=O)NC3CCCC(C3)N4CCC(C4)N(C)S(=O)(=O)C)F |
