CAS 918504-27-5 1-Propanesulfonamide, N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]- (HCID 11984556)

基本情報

CAS: 918504-27-5
標準SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F
InChIKey: TVFGCDQPUZGXMQ-UHFFFAOYSA-N
分子式: C17H14BrF2N3O3S
平均分子量: 458.3 g/mol
単同位体質量: 456.99073085

名称と識別子

優先名称: 1-Propanesulfonamide, N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-
IUPAC: N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
現地名: N-(3-(5-ブロモ-1H-ピロロ[2,3-B]ピリジン-3-カルボニル)-2,4-ジフルオロフェニル)プロパン-1-スルホンアミド
英語名: 1-PropanesulfonaMide, N-[3-[(5-broMo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-
分子式: C17H14BrF2N3O3S
分子量: 458.28

名称と別名

1-Propanesulfonamide, N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-Propanesulfonamide, N-(3-((5-bromo-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4-difluorophenyl)-RefChem:436123806-749-7918504-27-5N-(3-(5-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamideB-Raf IN 11N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamideMFCD18207768ZINC72115182N-(3-(5-Bromo-1H-pyrrolo[23-b]pyridine-3-carbonyl)-24-difluorophenyl)propane-1-sulfonamidePropane-1-sulfonic acid [3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]amide

名称をさらに表示

N-(3-(5-ブロモ-1H-ピロロ[2,3-B]ピリジン-3-カルボニル)-2,4-ジフルオロフェニル)プロパン-1-スルホンアミドB-Raf IN 11, 10 mM in DMSOZINC-72115182,ZINC72115182N-[3-(5-Bromo-7-azaindole-3-carbonyl)-2,4-difluorophenyl]-1-propanesulfonamideN-{3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide

物性

構造計算による物性

XLogP: 3.4
極性表面積: 100 Å²
水素結合供与体数: 2
水素結合受容体数: 7
回転可能結合数: 6
重原子数: 27
形式電荷: 0
複雑度: 648

物理化学的性質

比重(密度): 1.689 · 1.689±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 6.19 · 6.19±0.10(Predicted)
外見: Solid
色: Off-white to light yellow

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H400 (66.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.