2LI
Summary
| Name: | N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide |
| Formula: | C29 H36 F2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 510.619 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | N-[(2S,3R)-4-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide |
| OpenEye OEToolkits | 1.6.1 | N-[(2S,3R)-4-[[(5S)-5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxy-butan-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC4(c2cccc(c2)C(C)(C)C)CCc3c(cnn3)C4 |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]2(CCc3[nH]ncc3C2)c4cccc(c4)C(C)(C)C |
| SMILES | CACTVS | 3.352 | CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CN[C]2(CCc3[nH]ncc3C2)c4cccc(c4)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CN[C@]2(CCc3c(cn[nH]3)C2)c4cccc(c4)C(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCc3c(cn[nH]3)C2)c4cccc(c4)C(C)(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C29H36F2N4O2/c1-18(36)34-26(12-19-10-23(30)14-24(31)11-19)27(37)17-32-29(9-8-25-20(15-29)16-33-35-25)22-7-5-6-21(13-22)28(2,3)4/h5-7,10-11,13-14,16,26-27,32,37H,8-9,12,15,17H2,1-4H3,(H,33,35)(H,34,36)/t26-,27+,29-/m0/s1 |
| InChIKey | InChI | 1.03 | BAILJXDQIBWAPX-GKRYNVPLSA-N |
