3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid

C21H23IN4O3 — CID 69068230

IUPAC3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(N(C)C(C)C)c(I)c2)n1
InChIInChI=1S/C21H23IN4O3/c1-12(2)26(4)20-17(22)10-15(11-23-20)21-24-19(25-29-21)16-7-5-14(9-13(16)3)6-8-18(27)28/h5,7,9-12H,6,8H2,1-4H3,(H,27,28)
InChIKeyJHTHQHOQZKWYFR-UHFFFAOYSA-N
MW506.34 g/mol
LogP4.57
Rot. Bonds7

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

3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid (PubChem CID 69068230) has the molecular formula C21H23IN4O3 and a molecular weight of 506.34 g/mol. Its IUPAC name is 3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
PubChem CID69068230
Molecular FormulaC21H23IN4O3
Molecular Weight506.34 g/mol
Exact Mass506.08
IUPAC Name3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(N(C)C(C)C)c(I)c2)n1
InChIInChI=1S/C21H23IN4O3/c1-12(2)26(4)20-17(22)10-15(11-23-20)21-24-19(25-29-21)16-7-5-14(9-13(16)3)6-8-18(27)28/h5,7,9-12H,6,8H2,1-4H3,(H,27,28)
InChIKeyJHTHQHOQZKWYFR-UHFFFAOYSA-N
XLogP4.57
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid 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 3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid (CID 69068230) is 3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(N(C)C(C)C)c(I)c2)n1.
What is the InChIKey of 3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The InChIKey is JHTHQHOQZKWYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN4O3/c1-12(2)26(4)20-17(22)10-15(11-23-20)21-24-19(25-29-21)16-7-5-14(9-13(16)3)6-8-18(27)28/h5,7,9-12H,6,8H2,1-4H3,(H,27,28).
What are the key properties of 3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid has a molecular weight of 506.34 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[5-iodo-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 69068230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).