D1E
Summary
| Name: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol |
| Formula: | C26 H28 F2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 466.523 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol |
| OpenEye OEToolkits | 2.0.7 | (5~{R},8~{R})-4-ethyl-8-fluoranyl-4-[3-(3-fluoranyl-5-methoxy-pyridin-4-yl)phenyl]-7,7-dimethyl-5,6,8,9-tetrahydro-2~{H}-pyrazolo[3,4-b]quinolin-5-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cncc(OC)c1c1cccc(c1)C1(CC)c2c[NH]nc2NC=2C(F)C(C)(C)CC(O)C=21 |
| InChI | InChI | 1.03 | InChI=1S/C26H28F2N4O2/c1-5-26(15-8-6-7-14(9-15)20-17(27)12-29-13-19(20)34-4)16-11-30-32-24(16)31-22-21(26)18(33)10-25(2,3)23(22)28/h6-9,11-13,18,23,33H,5,10H2,1-4H3,(H2,30,31,32)/t18-,23+,26+/m1/s1 |
| InChIKey | InChI | 1.03 | GJDJJBSZMSTRQF-LZECLLPCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@]1(c2cccc(c2)c3c(F)cncc3OC)c4c[nH]nc4NC5=C1[C@H](O)CC(C)(C)[C@H]5F |
| SMILES | CACTVS | 3.385 | CC[C]1(c2cccc(c2)c3c(F)cncc3OC)c4c[nH]nc4NC5=C1[CH](O)CC(C)(C)[CH]5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC1(c2c[nH]nc2NC3=C1[C@@H](CC([C@H]3F)(C)C)O)c4cccc(c4)c5c(cncc5F)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1(c2c[nH]nc2NC3=C1C(CC(C3F)(C)C)O)c4cccc(c4)c5c(cncc5F)OC |
