3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid

C21H20N4O4 — CID 24825339

IUPAC3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid
SMILESCc1nc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C21H20N4O4/c1-12(2)28-18-8-4-14(10-15(18)11-22)21-24-20(25-29-21)17-7-5-16(23-13(17)3)6-9-19(26)27/h4-5,7-8,10,12H,6,9H2,1-3H3,(H,26,27)
InChIKeyBCEWGYMSWUUCKJ-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.78
Rot. Bonds7

About 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid

3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid (PubChem CID 24825339) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid
PubChem CID24825339
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid
SMILESCc1nc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C21H20N4O4/c1-12(2)28-18-8-4-14(10-15(18)11-22)21-24-20(25-29-21)17-7-5-16(23-13(17)3)6-9-19(26)27/h4-5,7-8,10,12H,6,9H2,1-3H3,(H,26,27)
InChIKeyBCEWGYMSWUUCKJ-UHFFFAOYSA-N
XLogP3.78
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid (CID 24825339) is 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid is Cc1nc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1.
What is the InChIKey of 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid?
The InChIKey is BCEWGYMSWUUCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-12(2)28-18-8-4-14(10-15(18)11-22)21-24-20(25-29-21)17-7-5-16(23-13(17)3)6-9-19(26)27/h4-5,7-8,10,12H,6,9H2,1-3H3,(H,26,27).
What are the key properties of 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid?
3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid has a molecular weight of 392.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid is sourced from PubChem (CID 24825339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).