3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline

C13H8BrF2N3O — CID 146501921

IUPAC3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline
SMILESNc1ccc(F)c(Oc2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C13H8BrF2N3O/c14-6-3-7-10(5-19-13(7)18-4-6)20-12-8(15)1-2-9(17)11(12)16/h1-5H,17H2,(H,18,19)
InChIKeyUZWJEXIXCBLRNU-UHFFFAOYSA-N
MW340.13 g/mol
LogP3.98
Rot. Bonds2

About 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline

3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline (PubChem CID 146501921) has the molecular formula C13H8BrF2N3O and a molecular weight of 340.13 g/mol. Its IUPAC name is 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline.

Molecular Properties

Compound Name3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline
PubChem CID146501921
Molecular FormulaC13H8BrF2N3O
Molecular Weight340.13 g/mol
Exact Mass338.98
IUPAC Name3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline
SMILESNc1ccc(F)c(Oc2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C13H8BrF2N3O/c14-6-3-7-10(5-19-13(7)18-4-6)20-12-8(15)1-2-9(17)11(12)16/h1-5H,17H2,(H,18,19)
InChIKeyUZWJEXIXCBLRNU-UHFFFAOYSA-N
XLogP3.98
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline 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-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline?
The IUPAC name of 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline (CID 146501921) is 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline.
What is the SMILES notation for 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline?
The canonical SMILES for 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline is Nc1ccc(F)c(Oc2c[nH]c3ncc(Br)cc23)c1F.
What is the InChIKey of 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline?
The InChIKey is UZWJEXIXCBLRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N3O/c14-6-3-7-10(5-19-13(7)18-4-6)20-12-8(15)1-2-9(17)11(12)16/h1-5H,17H2,(H,18,19).
What are the key properties of 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline?
3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline has a molecular weight of 340.13 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline is sourced from PubChem (CID 146501921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).