Tak-071
4-fluoro-2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
Molecular Identity
Tak-071
4-fluoro-2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
PubChem CID: 92042879
2D Structure
Properties
C24H24FN3O3
Molecular Formula
421.50
Molecular Weight
g/mol
421.1802
Exact Mass
Da
2.7
XLogP
Drug-like (Lipinski: < 5)
67.6
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
5
H-Bond Acceptors
644
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(C2=C(C=C1CC3=CC=C(C=C3)N4C=CC=N4)C(=O)N(C2)C5COCCC5O)FIsomeric SMILES
SMILES: CC1=C(C2=C(C=C1CC3=CC=C(C=C3)N4C=CC=N4)C(=O)N(C2)[C@H]5COCC[C@@H]5O)FSynonyms(20)
TAK-0711820812-16-559XC9G796Y4-Fluoro-2-((3S, 4S)-4-hydroxytetrahydro-2H-pyran-3-yl)-5-methyl-6-(4(1H-pyrazol-1-yl)benzyl)-2, 3-dihydro-1H-isoindol-1-oneL-Threo-pentitol, 1,5-anhydro-2,4-dideoxy-2-(4-fluoro-1,3-dihydro-5-methyl-1-oxo-6-((4-(1H-pyrazol-1-yl)phenyl)methyl)-2H-isoindol-2-yl)-4-fluoro-2-((3S,4S)-4-hydroxytetrahydro-2H-pyran-3-yl)-5-methyl-6-(4-(1H-pyrazol-1-yl)benzyl)-2,3-dihydro-1H-isoindol-1-one4-fluoro-2-[(3s,4s)-4-hydroxytetrahydro-2h-pyran-3-yl]-5-methyl-6-[4-(1h-pyrazol-1-yl)benzyl]-2,3-dihydro-1h-isoindol-1-oneRefChem:187180UNII-59XC9G796Y6-(4-(1H-PYRAZOL-1-YL)BENZYL)-4-FLUORO-2-((3S,4S)-4-HYDROXYTETRAHYDRO-2H-PYRAN-3-YL)-5-METHYLISOINDOLIN-1-ONE4-fluoro-2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-oneorb1309039CHEMBL4594351SCHEMBL17201222SCHEMBL29362199
Data from PubChem (NCBI)
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