3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline

C16H12F2N4 — CID 171465908

IUPAC3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline
SMILESCCn1ncc2ncc(C#Cc3c(F)ccc(N)c3F)cc21
InChIInChI=1S/C16H12F2N4/c1-2-22-15-7-10(8-20-14(15)9-21-22)3-4-11-12(17)5-6-13(19)16(11)18/h5-9H,2,19H2,1H3
InChIKeyPZJFJKYNMGAFAW-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.71
Rot. Bonds1

About 3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline

3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline (PubChem CID 171465908) has the molecular formula C16H12F2N4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline
PubChem CID171465908
Molecular FormulaC16H12F2N4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline
SMILESCCn1ncc2ncc(C#Cc3c(F)ccc(N)c3F)cc21
InChIInChI=1S/C16H12F2N4/c1-2-22-15-7-10(8-20-14(15)9-21-22)3-4-11-12(17)5-6-13(19)16(11)18/h5-9H,2,19H2,1H3
InChIKeyPZJFJKYNMGAFAW-UHFFFAOYSA-N
XLogP2.71
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-2-pyridinyl]acetamide
CID 134260585
2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline
CID 171465835
[2,4-difluoro-3-[2-[2-(propylamino)pyrimidin-5-yl]ethynyl]phenyl]azanium
CID 142286119
5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,3-dimethyl-2H-pyrazin-2-amine
CID 138718894
3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline
CID 138718942
ethane;1-ethylpyrazolo[4,5-b]pyridine
CID 164593450
ethyl 2-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]acetate
CID 155389923
6-[3-(difluoromethyl)-4-fluorophenyl]-1-[[(R)-ethylsulfinyl]methyl]pyrazolo[4,5-b]pyridine
CID 155386056
4-fluoro-3-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)ethyl]-2-phosphanylaniline
CID 164593640
1-(2-cyclopropyl-2-methoxyethyl)-6-(3,4,5-trifluorophenyl)pyrazolo[4,5-b]pyridine
CID 155386051
1-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]butan-2-ol
CID 155386146
1-ethyl-6-phosphanylindazol-4-amine
CID 134187730

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline?
The IUPAC name of 3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline (CID 171465908) is 3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline.
What is the SMILES notation for 3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline?
The canonical SMILES for 3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline is CCn1ncc2ncc(C#Cc3c(F)ccc(N)c3F)cc21.
What is the InChIKey of 3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline?
The InChIKey is PZJFJKYNMGAFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4/c1-2-22-15-7-10(8-20-14(15)9-21-22)3-4-11-12(17)5-6-13(19)16(11)18/h5-9H,2,19H2,1H3.
What are the key properties of 3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline?
3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline has a molecular weight of 298.30 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline is sourced from PubChem (CID 171465908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).