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'}

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Related Compounds

N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 146502469
(3-amino-6-chloro-2-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 68751735
(3-amino-2-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
CID 68668956
(3-amino-2-ethyl-6-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 162741571
3-bromo-8-(2-fluorophenoxy)quinolin-5-amine
CID 106949774
3-bromo-8-(4-fluoro-2-methylphenoxy)quinolin-5-amine
CID 106949902
(4-amino-3-chlorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 106884976
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 58086673
5-bromo-3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethane;ethene
CID 144735481
(3-amino-2,6-difluorophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;(3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 159549230
(2-bromo-3-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 106884836
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-chloro-2-fluorophenyl)methanone
CID 58086773

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).