2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid

C32H26FN3O5 — CID 58032459

IUPAC2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2cncc(C(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)c2)cc1
InChIInChI=1S/C32H26FN3O5/c1-19-3-6-22(7-4-19)31-35-30(36-41-31)27-12-5-20(14-28(27)33)13-23(32(38)39)16-29(37)25-15-24(17-34-18-25)21-8-10-26(40-2)11-9-21/h3-12,14-15,17-18,23H,13,16H2,1-2H3,(H,38,39)
InChIKeyBMFNIOQFUUHKPF-UHFFFAOYSA-N
MW551.57 g/mol
LogP6.44
Rot. Bonds10

About 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid

2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid (PubChem CID 58032459) has the molecular formula C32H26FN3O5 and a molecular weight of 551.57 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid
PubChem CID58032459
Molecular FormulaC32H26FN3O5
Molecular Weight551.57 g/mol
Exact Mass551.19
IUPAC Name2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2cncc(C(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)c2)cc1
InChIInChI=1S/C32H26FN3O5/c1-19-3-6-22(7-4-19)31-35-30(36-41-31)27-12-5-20(14-28(27)33)13-23(32(38)39)16-29(37)25-15-24(17-34-18-25)21-8-10-26(40-2)11-9-21/h3-12,14-15,17-18,23H,13,16H2,1-2H3,(H,38,39)
InChIKeyBMFNIOQFUUHKPF-UHFFFAOYSA-N
XLogP6.44
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-{5-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-YL]pyridin-2-YL}phenol
CID 135990909
2-Fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25256279
2-[[3-Fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid
CID 58032304
2-[[3-Fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methylphenyl)-3-pyridinyl]-4-oxobutanoic acid
CID 58032394
3-[3-Fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
CID 58032439
3-[3-Fluoro-4-[5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoylamino]propanoic acid
CID 58032482
2-[[3-Fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methylphenyl)-4-pyridinyl]-4-oxobutanoic acid
CID 58032552
2-Fluoro-5-[3-(4-methoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-3-methyl-pyridine
CID 58212384
(3S)-1-[5-(4-fluorophenyl)-6-propan-2-yloxy-3-pyridinyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 58403031
5-[3-[4-(5-Fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid
CID 59139757
Methyl 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 67529432
3-[3-Fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)pyridine-3-carbonyl]amino]propanoic acid
CID 68603479

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid?
The IUPAC name of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid (CID 58032459) is 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid?
The canonical SMILES for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid is COc1ccc(-c2cncc(C(=O)CC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)C(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid?
The InChIKey is BMFNIOQFUUHKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O5/c1-19-3-6-22(7-4-19)31-35-30(36-41-31)27-12-5-20(14-28(27)33)13-23(32(38)39)16-29(37)25-15-24(17-34-18-25)21-8-10-26(40-2)11-9-21/h3-12,14-15,17-18,23H,13,16H2,1-2H3,(H,38,39).
What are the key properties of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid?
2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid has a molecular weight of 551.57 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[5-(4-methoxyphenyl)-3-pyridinyl]-4-oxobutanoic acid is sourced from PubChem (CID 58032459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).