2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline

C14H12F2N4O — CID 164593545

IUPAC2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline
SMILESCNc1ccc(F)c(COc2cnc3[nH]ncc3c2)c1F
InChIInChI=1S/C14H12F2N4O/c1-17-12-3-2-11(15)10(13(12)16)7-21-9-4-8-5-19-20-14(8)18-6-9/h2-6,17H,7H2,1H3,(H,18,19,20)
InChIKeyCRUHGOQFKPZHEO-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.86
Rot. Bonds4

About 2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline

2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline (PubChem CID 164593545) has the molecular formula C14H12F2N4O and a molecular weight of 290.27 g/mol. Its IUPAC name is 2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline.

Molecular Properties

Compound Name2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline
PubChem CID164593545
Molecular FormulaC14H12F2N4O
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline
SMILESCNc1ccc(F)c(COc2cnc3[nH]ncc3c2)c1F
InChIInChI=1S/C14H12F2N4O/c1-17-12-3-2-11(15)10(13(12)16)7-21-9-4-8-5-19-20-14(8)18-6-9/h2-6,17H,7H2,1H3,(H,18,19,20)
InChIKeyCRUHGOQFKPZHEO-UHFFFAOYSA-N
XLogP2.86
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline?
The IUPAC name of 2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline (CID 164593545) is 2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline.
What is the SMILES notation for 2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline?
The canonical SMILES for 2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline is CNc1ccc(F)c(COc2cnc3[nH]ncc3c2)c1F.
What is the InChIKey of 2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline?
The InChIKey is CRUHGOQFKPZHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4O/c1-17-12-3-2-11(15)10(13(12)16)7-21-9-4-8-5-19-20-14(8)18-6-9/h2-6,17H,7H2,1H3,(H,18,19,20).
What are the key properties of 2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline?
2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline has a molecular weight of 290.27 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline is sourced from PubChem (CID 164593545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).