Elagolix
4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
Molecular Identity
Elagolix
4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
PubChem CID: 11250647
Elagolix is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid.
2D Structure
Properties
C32H30F5N3O5
Molecular Formula
631.60
Molecular Weight
g/mol
631.2106
Exact Mass
Da
2.6
XLogP
Drug-like (Lipinski: < 5)
99.2
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
11
H-Bond Acceptors
1080
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)CC(C3=CC=CC=C3)NCCCC(=O)O)C4=C(C(=CC=C4)OC)FIsomeric SMILES
SMILES: CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)NCCCC(=O)O)C4=C(C(=CC=C4)OC)FSynonyms(20)
Elagolix834153-87-6NBI-564185B2546MB5ZNBI 564184-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acidABT-620DTXSID402323484-{[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-1-phenylethyl]amino}butanoic acidButanoic acid, 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl)-1-phenylethyl)amino)-elagolixum4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)-1-phenylethyl)amino)butanoic acid4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-4-methyl-2,6-dioxopyrimidin-1-yl)-1-phenylethyl)amino)butanoic acidRefChem:58959DTXCID40154839
Data from PubChem (NCBI)
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Drug Network
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