M3U
概要
表記: | (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide |
組成式: | C14 H15 F2 N5 O3 |
電荷: | 0 |
化学式量: | 339.297 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C14H15F2N5O3/c1-17-12(22)11-3-8(24-14(15)16)6-21(11)13(23)7-2-9-10(18-4-7)5-19-20-9/h2,4-5,8,11,14H,3,6H2,1H3,(H,17,22)(H,19,20)/t8-,11+/m0/s1 |
InChIKey | InChI | 1.06 | IIQVNHRKCWVSPV-GZMMTYOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H]1C[C@@H](CN1C(=O)c2cnc3c[nH]nc3c2)OC(F)F |
SMILES | CACTVS | 3.385 | CNC(=O)[CH]1C[CH](CN1C(=O)c2cnc3c[nH]nc3c2)OC(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)[C@H]1C[C@@H](CN1C(=O)c2cc3c(c[nH]n3)nc2)OC(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)C1CC(CN1C(=O)c2cc3c(c[nH]n3)nc2)OC(F)F |