A1IHV
Summary
| Name: | [(1~{S},5~{R})-8-[(~{R})-(3-fluorophenyl)-[1-(2-thiophen-3-ylethyl)-1,2,3-triazol-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(5-methylpyridin-3-yl)methanone |
| Formula: | C28 H29 F N6 O S |
| Formal charge: | 0 |
| Formula weight: | 516.633 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{S},5~{R})-8-[(~{R})-(3-fluorophenyl)-[1-(2-thiophen-3-ylethyl)-1,2,3-triazol-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(5-methylpyridin-3-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H29FN6OS/c1-19-11-22(14-30-13-19)28(36)33-15-24-5-6-25(16-33)35(24)27(21-3-2-4-23(29)12-21)26-17-34(32-31-26)9-7-20-8-10-37-18-20/h2-4,8,10-14,17-18,24-25,27H,5-7,9,15-16H2,1H3/t24-,25+,27-/m1/s1 |
| InChIKey | InChI | 1.06 | SJCLQOKUUYZWNP-CMTIAEDTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cncc(c1)C(=O)N2C[C@@H]3CC[C@H](C2)N3[C@H](c4cccc(F)c4)c5cn(CCc6cscc6)nn5 |
| SMILES | CACTVS | 3.385 | Cc1cncc(c1)C(=O)N2C[CH]3CC[CH](C2)N3[CH](c4cccc(F)c4)c5cn(CCc6cscc6)nn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cnc1)C(=O)N2C[C@H]3CC[C@@H](C2)N3[C@H](c4cccc(c4)F)c5cn(nn5)CCc6ccsc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cnc1)C(=O)N2CC3CCC(C2)N3C(c4cccc(c4)F)c5cn(nn5)CCc6ccsc6 |
