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

C13H11FN4O — CID 68514676

IUPAC2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline
SMILESCc1[nH]nc2nccc(Oc3ccc(N)c(F)c3)c12
InChIInChI=1S/C13H11FN4O/c1-7-12-11(4-5-16-13(12)18-17-7)19-8-2-3-10(15)9(14)6-8/h2-6H,15H2,1H3,(H,16,17,18)
InChIKeyRGQKRSNZZLICQG-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.78
Rot. Bonds2

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

2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline (PubChem CID 68514676) has the molecular formula C13H11FN4O and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline
PubChem CID68514676
Molecular FormulaC13H11FN4O
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Name2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline
SMILESCc1[nH]nc2nccc(Oc3ccc(N)c(F)c3)c12
InChIInChI=1S/C13H11FN4O/c1-7-12-11(4-5-16-13(12)18-17-7)19-8-2-3-10(15)9(14)6-8/h2-6H,15H2,1H3,(H,16,17,18)
InChIKeyRGQKRSNZZLICQG-UHFFFAOYSA-N
XLogP2.78
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline?
The IUPAC name of 2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline (CID 68514676) is 2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline.
What is the SMILES notation for 2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline?
The canonical SMILES for 2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline is Cc1[nH]nc2nccc(Oc3ccc(N)c(F)c3)c12.
What is the InChIKey of 2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline?
The InChIKey is RGQKRSNZZLICQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O/c1-7-12-11(4-5-16-13(12)18-17-7)19-8-2-3-10(15)9(14)6-8/h2-6H,15H2,1H3,(H,16,17,18).
What are the key properties of 2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline?
2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline has a molecular weight of 258.26 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline is sourced from PubChem (CID 68514676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).