YKL-5-124 TFA (1957203-01-8 free base)
HIT212672228
sdf文件结构编辑类似物检索
HIT ID: HIT212672228
Cas No: 2748220-93-9
分子式: C30H34F3N7O5
分子量: 629.641
常用名: YKL-5-124 TFA (1957203-01-8 free base)
常用名: YKL-5-124 TFA (1957203-01-8 free base)
氢键受体数 (HBA): 5
氢键供体数 (HBD): 4
LogP: 3.187462
IUPAC: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[4-(prop-2-enamido)benzamido]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide; trifluoroacetic acid
IUPAC: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[4-(prop-2-enamido)benzamido]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide; trifluoroacetic acid
SMILES: OC(=O)C(F)(F)F.CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(NC(=O)C=C)cc3)n[nH]c2C1(C)C)c1ccccc1
SMILES: OC(=O)C(F)(F)F.CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(NC(=O)C=C)cc3)n[nH]c2C1(C)C)c1ccccc1
InChI key: CPYGDECNKKKQGE-VZYDHVRKSA-N
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