Ningetinib
N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
Molecular Identity
Ningetinib
N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID: 60165029
2D Structure
Properties
C31H29FN4O5
Molecular Formula
556.60
Molecular Weight
g/mol
556.2122
Exact Mass
Da
4.8
XLogP
Drug-like (Lipinski: < 5)
104
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
986
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OCC(C)(C)O)FIsomeric SMILES
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OCC(C)(C)O)FSynonyms(20)
Ningetinib1394820-69-9CT-053 free baseCT053PTSA free baseCT-053-ptsa free baseCT053PTSAPW3Q92Z6A4NINGETINIB [WHO-DD]UNII-PW3Q92Z6A4Example 1 [US9133162]N-(3-Fluoro-4-((7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl)oxy)phenyl)-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carboxamideExample 1 (US9133162)1H-Pyrazole-4-carboxamide, N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl)oxy)phenyl)-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-RefChem:165958N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
Data from PubChem (NCBI)
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