ZR1
Summary
| Name: | (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol |
| Formula: | C22 H23 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 448.438 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S},3~{S},5~{R})-3-[[6-[bis(fluoranyl)methyl]-5-fluoranyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)c1cc(OC2CC(C(O)C2O)n2ccc3c(C)ncnc32)c2CNCCc2c1F |
| InChI | InChI | 1.03 | InChI=1S/C22H23F3N4O3/c1-10-11-3-5-29(22(11)28-9-27-10)15-7-17(20(31)19(15)30)32-16-6-13(21(24)25)18(23)12-2-4-26-8-14(12)16/h3,5-6,9,15,17,19-21,26,30-31H,2,4,7-8H2,1H3/t15-,17+,19+,20-/m1/s1 |
| InChIKey | InChI | 1.03 | HBGHQRGHFNTSDP-DJABAAGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncnc2n(ccc12)[C@@H]3C[C@H](Oc4cc(C(F)F)c(F)c5CCNCc45)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Cc1ncnc2n(ccc12)[CH]3C[CH](Oc4cc(C(F)F)c(F)c5CCNCc45)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2ccn(c2ncn1)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)Oc4cc(c(c5c4CNCC5)F)C(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2ccn(c2ncn1)C3CC(C(C3O)O)Oc4cc(c(c5c4CNCC5)F)C(F)F |
