3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline

C12H8FIN4O — CID 68509784

IUPAC3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline
SMILESNc1ccc(Oc2ccnc3n[nH]c(I)c23)c(F)c1
InChIInChI=1S/C12H8FIN4O/c13-7-5-6(15)1-2-8(7)19-9-3-4-16-12-10(9)11(14)17-18-12/h1-5H,15H2,(H,16,17,18)
InChIKeyUMKUWLOXXBAIBU-UHFFFAOYSA-N
MW370.13 g/mol
LogP3.08
Rot. Bonds2

About 3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline

3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline (PubChem CID 68509784) has the molecular formula C12H8FIN4O and a molecular weight of 370.13 g/mol. Its IUPAC name is 3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline
PubChem CID68509784
Molecular FormulaC12H8FIN4O
Molecular Weight370.13 g/mol
Exact Mass369.97
IUPAC Name3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline
SMILESNc1ccc(Oc2ccnc3n[nH]c(I)c23)c(F)c1
InChIInChI=1S/C12H8FIN4O/c13-7-5-6(15)1-2-8(7)19-9-3-4-16-12-10(9)11(14)17-18-12/h1-5H,15H2,(H,16,17,18)
InChIKeyUMKUWLOXXBAIBU-UHFFFAOYSA-N
XLogP3.08
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.13
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline?
The IUPAC name of 3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline (CID 68509784) is 3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline.
What is the SMILES notation for 3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline?
The canonical SMILES for 3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline is Nc1ccc(Oc2ccnc3n[nH]c(I)c23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline?
The InChIKey is UMKUWLOXXBAIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FIN4O/c13-7-5-6(15)1-2-8(7)19-9-3-4-16-12-10(9)11(14)17-18-12/h1-5H,15H2,(H,16,17,18).
What are the key properties of 3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline?
3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline has a molecular weight of 370.13 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline is sourced from PubChem (CID 68509784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).