LY-3039478 monohydrate
HIT212697355
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HIT ID: HIT212697355
Cas No: 1421439-98-6
分子式: C22H25F3N4O5
分子量: 482.46
常用名: LY-3039478 monohydrate
氢键受体数 (HBA): 5
氢键供体数 (HBD): 3
LogP: 1.0655781
IUPAC: 4,4,4-trifluoro-N-[(1S)-1-{[(10S)-8-(2-hydroxyethyl)-9-oxo-6,8-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]carbamoyl}ethyl]butanamide hydrate
IUPAC: 4,4,4-trifluoro-N-[(1S)-1-{[(10S)-8-(2-hydroxyethyl)-9-oxo-6,8-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]carbamoyl}ethyl]butanamide hydrate
SMILES: O.C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2cccnc2N(CCO)C1=O
SMILES: O.C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2cccnc2N(CCO)C1=O
InChI key: UWNXJDPMHPTTDL-ZYJMRSDMSA-N
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