3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid

C17H12F3IN4O3 — CID 10323837

IUPAC3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1
InChIInChI=1S/C17H12F3IN4O3/c18-10-3-2-9(16-24-25-17(28-16)22-6-5-13(26)27)15(14(10)20)23-12-4-1-8(21)7-11(12)19/h1-4,7,23H,5-6H2,(H,22,25)(H,26,27)
InChIKeyOQRGWNGTQUFFBR-UHFFFAOYSA-N
MW504.21 g/mol
LogP4.39
Rot. Bonds7

About 3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid

3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid (PubChem CID 10323837) has the molecular formula C17H12F3IN4O3 and a molecular weight of 504.21 g/mol. Its IUPAC name is 3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid
PubChem CID10323837
Molecular FormulaC17H12F3IN4O3
Molecular Weight504.21 g/mol
Exact Mass503.99
IUPAC Name3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1
InChIInChI=1S/C17H12F3IN4O3/c18-10-3-2-9(16-24-25-17(28-16)22-6-5-13(26)27)15(14(10)20)23-12-4-1-8(21)7-11(12)19/h1-4,7,23H,5-6H2,(H,22,25)(H,26,27)
InChIKeyOQRGWNGTQUFFBR-UHFFFAOYSA-N
XLogP4.39
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.21
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid (CID 10323837) is 3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid is O=C(O)CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1.
What is the InChIKey of 3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid?
The InChIKey is OQRGWNGTQUFFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3IN4O3/c18-10-3-2-9(16-24-25-17(28-16)22-6-5-13(26)27)15(14(10)20)23-12-4-1-8(21)7-11(12)19/h1-4,7,23H,5-6H2,(H,22,25)(H,26,27).
What are the key properties of 3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid?
3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid has a molecular weight of 504.21 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 10323837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).