1-[5-tert-Butyl-2-(3-piperidin-1-ylmethyl-phenyl)-2H-pyrazol-3-yl]-3-{(1S,4R)-4-[3-((S)-2-methyl-piperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy]-1,2,3,4-tetrahydro-naphthalen-1-yl}-urea formate salt (HCID 89612304)

基本情報

標準SMILES: C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(CN5CCCCC5)c4)c4ccccc43)cn12.O=CO
InChIKey: OKMFLMNCGDGSIY-XVWAEXDWSA-N
分子式: C43H55N9O4
平均分子量: 762 g/mol
単同位体質量: 761.43770127

名称と識別子

優先名称: 1-[5-tert-Butyl-2-(3-piperidin-1-ylmethyl-phenyl)-2H-pyrazol-3-yl]-3-{(1S,4R)-4-[3-((S)-2-methyl-piperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy]-1,2,3,4-tetrahydro-naphthalen-1-yl}-urea formate salt
IUPAC: 1-[3-tert-butyl-1-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid

名称と別名

SCHEMBL15007973OKMFLMNCGDGSIY-XVWAEXDWSA-N1-[5-tert-Butyl-2-(3-piperidin-1-ylmethyl-phenyl)-2H-pyrazol-3-yl]-3-{(1S,4R)-4-[3-((S)-2-methyl-piperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy]-1,2,3,4-tetrahydro-naphthalen-1-yl}-urea formate salt

データベース識別子

PubChem CID: 89612304

物性

構造計算による物性

極性表面積: 142 Å²
水素結合供与体数: 3
水素結合受容体数: 9
回転可能結合数: 9
重原子数: 56
形式電荷: 0
複雑度: 1,210

化合物ノート

読み込み中…