sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate

C67H59F4N4NaO17 — CID 157077214

IUPACsodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ncc(-c2cccc(F)c2)cc1O.COC(=O)CCC(=O)c1ncc(-c2cccc(F)c2)cc1OC(=O)C(C)(C)C.O=C(O)CCC(=O)c1ncc(-c2cccc(F)c2)cc1O.O=C([O-])CCC(=O)c1ncc(-c2cccc(F)c2)cc1O.[Na+]
InChIInChI=1S/C21H22FNO5.C16H14FNO4.2C15H12FNO4.Na/c1-21(2,3)20(26)28-17-11-14(13-6-5-7-15(22)10-13)12-23-19(17)16(24)8-9-18(25)27-4;1-22-15(21)6-5-13(19)16-14(20)8-11(9-18-16)10-3-2-4-12(17)7-10;2*16-11-3-1-2-9(6-11)10-7-13(19)15(17-8-10)12(18)4-5-14(20)21;/h5-7,10-12H,8-9H2,1-4H3;2-4,7-9,20H,5-6H2,1H3;2*1-3,6-8,19H,4-5H2,(H,20,21);/q;;;;+1/p-1
InChIKeyADCLYMIVSUDEBS-UHFFFAOYSA-M
MW1291.20 g/mol
LogP7.66
Rot. Bonds21

About sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate

sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate (PubChem CID 157077214) has the molecular formula C67H59F4N4NaO17 and a molecular weight of 1291.20 g/mol. Its IUPAC name is sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Namesodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
PubChem CID157077214
Molecular FormulaC67H59F4N4NaO17
Molecular Weight1291.20 g/mol
Exact Mass1290.37
IUPAC Namesodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ncc(-c2cccc(F)c2)cc1O.COC(=O)CCC(=O)c1ncc(-c2cccc(F)c2)cc1OC(=O)C(C)(C)C.O=C(O)CCC(=O)c1ncc(-c2cccc(F)c2)cc1O.O=C([O-])CCC(=O)c1ncc(-c2cccc(F)c2)cc1O.[Na+]
InChIInChI=1S/C21H22FNO5.C16H14FNO4.2C15H12FNO4.Na/c1-21(2,3)20(26)28-17-11-14(13-6-5-7-15(22)10-13)12-23-19(17)16(24)8-9-18(25)27-4;1-22-15(21)6-5-13(19)16-14(20)8-11(9-18-16)10-3-2-4-12(17)7-10;2*16-11-3-1-2-9(6-11)10-7-13(19)15(17-8-10)12(18)4-5-14(20)21;/h5-7,10-12H,8-9H2,1-4H3;2-4,7-9,20H,5-6H2,1H3;2*1-3,6-8,19H,4-5H2,(H,20,21);/q;;;;+1/p-1
InChIKeyADCLYMIVSUDEBS-UHFFFAOYSA-M
XLogP7.66
TPSA336.86 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.20
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate (CID 157077214) is sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ncc(-c2cccc(F)c2)cc1O.COC(=O)CCC(=O)c1ncc(-c2cccc(F)c2)cc1OC(=O)C(C)(C)C.O=C(O)CCC(=O)c1ncc(-c2cccc(F)c2)cc1O.O=C([O-])CCC(=O)c1ncc(-c2cccc(F)c2)cc1O.[Na+].
What is the InChIKey of sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The InChIKey is ADCLYMIVSUDEBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22FNO5.C16H14FNO4.2C15H12FNO4.Na/c1-21(2,3)20(26)28-17-11-14(13-6-5-7-15(22)10-13)12-23-19(17)16(24)8-9-18(25)27-4;1-22-15(21)6-5-13(19)16-14(20)8-11(9-18-16)10-3-2-4-12(17)7-10;2*16-11-3-1-2-9(6-11)10-7-13(19)15(17-8-10)12(18)4-5-14(20)21;/h5-7,10-12H,8-9H2,1-4H3;2-4,7-9,20H,5-6H2,1H3;2*1-3,6-8,19H,4-5H2,(H,20,21);/q;;;;+1/p-1.
What are the key properties of sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate has a molecular weight of 1291.20 g/mol, XLogP of 7.66, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid;[5-(3-fluorophenyl)-2-(4-methoxy-4-oxobutanoyl)-3-pyridinyl] 2,2-dimethylpropanoate;methyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 157077214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).