5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine

C21H17F3IN5O — CID 10030174

IUPAC5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCn1cccc1CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1
InChIInChI=1S/C21H17F3IN5O/c1-30-10-2-3-13(30)8-9-26-21-29-28-20(31-21)14-5-6-15(22)18(24)19(14)27-17-7-4-12(25)11-16(17)23/h2-7,10-11,27H,8-9H2,1H3,(H,26,29)
InChIKeyQLCYQHNBWBATAI-UHFFFAOYSA-N
MW539.30 g/mol
LogP5.50
Rot. Bonds7

About 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine

5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 10030174) has the molecular formula C21H17F3IN5O and a molecular weight of 539.30 g/mol. Its IUPAC name is 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
PubChem CID10030174
Molecular FormulaC21H17F3IN5O
Molecular Weight539.30 g/mol
Exact Mass539.04
IUPAC Name5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCn1cccc1CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1
InChIInChI=1S/C21H17F3IN5O/c1-30-10-2-3-13(30)8-9-26-21-29-28-20(31-21)14-5-6-15(22)18(24)19(14)27-17-7-4-12(25)11-16(17)23/h2-7,10-11,27H,8-9H2,1H3,(H,26,29)
InChIKeyQLCYQHNBWBATAI-UHFFFAOYSA-N
XLogP5.50
TPSA67.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.30
LogP ≤ 55.50
H-Bond Donors ≤ 52
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 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine (CID 10030174) is 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine is Cn1cccc1CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1.
What is the InChIKey of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is QLCYQHNBWBATAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3IN5O/c1-30-10-2-3-13(30)8-9-26-21-29-28-20(31-21)14-5-6-15(22)18(24)19(14)27-17-7-4-12(25)11-16(17)23/h2-7,10-11,27H,8-9H2,1H3,(H,26,29).
What are the key properties of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine?
5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 539.30 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 10030174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).