基本情報
- CAS
290297-57-3- 標準SMILES
Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
HCNNJLLLMSVTFH-UHFFFAOYSA-N- 分子式
- C28H28F6N4O
- 平均分子量
- 550.5 g/mol
概要
Imnopitant is a small molecule drug. The usage of the INN stem '-pitant' in the name indicates that Imnopitant is a neurokinin NK1 (substance P) receptor antagonist. Imnopitant has a monoisotopic molecular weight of 550.22 Da.
名称と識別子
- 優先名称
- Imnopitant
- IUPAC
- N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
- 英語名
- 3-Pyridinecarboxamide, N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-
- 分子式
- C28H28F6N4O
- 分子量
- 550.54
名称と別名
Imnopitant290297-57-3Imnopitant [INN]F1516R3E77UNII-F1516R3E77N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamidecompound 20 [PMID: 16332435]compound 20 (PMID: 16332435)N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamideN-((3,5-bis(trifluoromethyl)phenyl)methyl)-N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamideRefChem:148035CHEMBL206488
名称をさらに表示
3-Pyridinecarboxamide, N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-
SCHEMBL905330orb1685288SCHEMBL29467378GTPL10462BDBM50178565AKOS040759835DA-74459HY-109147
データベース識別子
- CAS
290297-57-3- PubChem CID
- 9808518
- ChEMBL
CHEMBL206488- UNII
- F1516R3E77
物性
構造計算による物性
- XLogP
- 5.8
- 極性表面積
- 39.7 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 10
- 回転可能結合数
- 5
- 重原子数
- 39
- 形式電荷
- 0
- 複雑度
- 793
物理化学的性質
- 沸点
- 606.5 · 606.5±55.0 °C(Predicted)
- 比重(密度)
- 1.278 · 1.278±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 7.2 · 7.20±0.42(Predicted)
化学と産業
サプライヤー4 社
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国(陶术生物)15002134094 · [email protected]
济南九黎生物科技有限公司15865264761 · [email protected]
関連反応
7 件
化合物ノート
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