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

C32H26FN3O4 — CID 58032304

IUPAC2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid
SMILESCc1ccc(-c2nc(-c3ccc(CC(CC(=O)Cc4ccc(-c5ccccc5)cn4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C32H26FN3O4/c1-20-7-10-23(11-8-20)31-35-30(36-40-31)28-14-9-21(16-29(28)33)15-25(32(38)39)17-27(37)18-26-13-12-24(19-34-26)22-5-3-2-4-6-22/h2-14,16,19,25H,15,17-18H2,1H3,(H,38,39)
InChIKeySSLSFPBVOWVCSG-UHFFFAOYSA-N
MW535.58 g/mol
LogP6.36
Rot. Bonds10

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

2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid (PubChem CID 58032304) has the molecular formula C32H26FN3O4 and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid.

Molecular Properties

Compound Name2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid
PubChem CID58032304
Molecular FormulaC32H26FN3O4
Molecular Weight535.58 g/mol
Exact Mass535.19
IUPAC Name2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid
SMILESCc1ccc(-c2nc(-c3ccc(CC(CC(=O)Cc4ccc(-c5ccccc5)cn4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C32H26FN3O4/c1-20-7-10-23(11-8-20)31-35-30(36-40-31)28-14-9-21(16-29(28)33)15-25(32(38)39)17-27(37)18-26-13-12-24(19-34-26)22-5-3-2-4-6-22/h2-14,16,19,25H,15,17-18H2,1H3,(H,38,39)
InChIKeySSLSFPBVOWVCSG-UHFFFAOYSA-N
XLogP6.36
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-Methylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 763882
3-(4-(5-(5-(1,1-Difluoro-2-methylpropyl)pyridin-2-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11611053
2-(5-Biphenyl-4-yl-[1,2,4]oxadiazol-3-yl)-pyridine
CID 838877
4-[5-(4-Tert-butylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 867088
5-Naphthalen-2-yl-3-pyridin-2-yl-1,2,4-oxadiazole
CID 926663
5-(4-Butylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 2055443
3-(4-(5-(5-Isobutylpyridin-2-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11624780
2-(5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)isonicotinic acid
CID 16748789
5-(5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)-2-pyridinecarboxylic acid
CID 16748790
3-(3-Methylpyridin-4-yl)-5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25110228
5-(4-Phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 773928
5-(4-Phenylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 2259039

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-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid?
The IUPAC name of 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) is 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid.
What is the SMILES notation for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid?
The canonical SMILES for 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid is Cc1ccc(-c2nc(-c3ccc(CC(CC(=O)Cc4ccc(-c5ccccc5)cn4)C(=O)O)cc3F)no2)cc1.
What is the InChIKey of 2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid?
The InChIKey is SSLSFPBVOWVCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O4/c1-20-7-10-23(11-8-20)31-35-30(36-40-31)28-14-9-21(16-29(28)33)15-25(32(38)39)17-27(37)18-26-13-12-24(19-34-26)22-5-3-2-4-6-22/h2-14,16,19,25H,15,17-18H2,1H3,(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-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid?
2-[[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid has a molecular weight of 535.58 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-oxo-5-(5-phenyl-2-pyridinyl)pentanoic acid is sourced from PubChem (CID 58032304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).