2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline

C14H12F2N4O — CID 171465835

IUPAC2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline
SMILESCn1ncc2ncc(OCc3c(F)ccc(N)c3F)cc21
InChIInChI=1S/C14H12F2N4O/c1-20-13-4-8(5-18-12(13)6-19-20)21-7-9-10(15)2-3-11(17)14(9)16/h2-6H,7,17H2,1H3
InChIKeyLKOPEXJZUBXTEX-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.41
Rot. Bonds3

About 2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline

2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline (PubChem CID 171465835) has the molecular formula C14H12F2N4O and a molecular weight of 290.27 g/mol. Its IUPAC name is 2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline.

Molecular Properties

Compound Name2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline
PubChem CID171465835
Molecular FormulaC14H12F2N4O
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline
SMILESCn1ncc2ncc(OCc3c(F)ccc(N)c3F)cc21
InChIInChI=1S/C14H12F2N4O/c1-20-13-4-8(5-18-12(13)6-19-20)21-7-9-10(15)2-3-11(17)14(9)16/h2-6H,7,17H2,1H3
InChIKeyLKOPEXJZUBXTEX-UHFFFAOYSA-N
XLogP2.41
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline?
The IUPAC name of 2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline (CID 171465835) is 2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline.
What is the SMILES notation for 2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline?
The canonical SMILES for 2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline is Cn1ncc2ncc(OCc3c(F)ccc(N)c3F)cc21.
What is the InChIKey of 2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline?
The InChIKey is LKOPEXJZUBXTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4O/c1-20-13-4-8(5-18-12(13)6-19-20)21-7-9-10(15)2-3-11(17)14(9)16/h2-6H,7,17H2,1H3.
What are the key properties of 2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline?
2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline has a molecular weight of 290.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline is sourced from PubChem (CID 171465835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).