Merigolix
4-[[(1R)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[7H-furo[3,4-d]pyrimidine-5,4'-piperidine]-3-yl]-1-phenylethyl]amino]butanoic acid
Molecular Identity
Merigolix
4-[[(1R)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[7H-furo[3,4-d]pyrimidine-5,4'-piperidine]-3-yl]-1-phenylethyl]amino]butanoic acid
PubChem CID: 71727383
2D Structure
Properties
C36H35F7N4O6
Molecular Formula
752.70
Molecular Weight
g/mol
752.2445
Exact Mass
Da
1.7
XLogP
Drug-like (Lipinski: < 5)
116
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
15
H-Bond Acceptors
1360
Complexity
SMILES
Canonical SMILES
SMILES: C1CN(CCC12C3=C(CO2)N(C(=O)N(C3=O)CC(C4=CC=CC=C4)NCCCC(=O)O)CC5=C(C=CC=C5F)C(F)(F)F)CC6=CC=C(O6)C(F)(F)FIsomeric SMILES
SMILES: C1CN(CCC12C3=C(CO2)N(C(=O)N(C3=O)C[C@@H](C4=CC=CC=C4)NCCCC(=O)O)CC5=C(C=CC=C5F)C(F)(F)F)CC6=CC=C(O6)C(F)(F)FSynonyms(20)
Merigolix1454272-94-6RS62JYV9LX4-[[(1R)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[7H-furo[3,4-d]pyrimidine-5,4'-piperidine]-3-yl]-1-phenylethyl]amino]butanoic acid4-(((1R)-2-(1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-2,4-dioxo-1'-((5-(trifluoromethyl)furan-2-yl)methyl)spiro(7H-furo(3,4-d)pyrimidine-5,4'-piperidine)-3-yl)-1-phenylethyl)amino)butanoic acidRefChem:1088997SKI2670merigolix [INN]NCE403orb1744261CHEMBL5314469SCHEMBL16783282GTPL12394LJPSGSMPGVITHK-MHZLTWQESA-NGLXC-26904
Data from PubChem (NCBI)
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