HIT ID: HIT212659564
Cas No: 2140301-96-6
分子式: C25H29F2N7O4S
分子量: 561.61
常用名: Brepocitinib P-Tosylate
氢键受体数 (HBA): 6
氢键供体数 (HBD): 1
LogP: 1.5494156
IUPAC: 4-methylbenzene-1-sulfonic acid; 4-{8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl}-N-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
IUPAC: 4-methylbenzene-1-sulfonic acid; 4-{8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl}-N-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
SMILES: Cc1ccc(cc1)S(O)(=O)=O.Cn1cc(Nc2nccc(n2)N2CC3CCC(C2)N3C(=O)[C@@H]2CC2(F)F)cn1 |TLB:30:29:25.26:22.23.28|
SMILES: Cc1ccc(cc1)S(O)(=O)=O.Cn1cc(Nc2nccc(n2)N2CC3CCC(C2)N3C(=O)[C@@H]2CC2(F)F)cn1 |TLB:30:29:25.26:22.23.28|
InChI key: FAKGOYNHHHOTEN-WTMFEIAXSA-N
