3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile

C18H17FN6 — CID 162737679

IUPAC3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncc3ccc(N4CCNCC4)nc32)c(F)c1
InChIInChI=1S/C18H17FN6/c19-16-9-13(10-20)1-2-15(16)12-25-18-14(11-22-25)3-4-17(23-18)24-7-5-21-6-8-24/h1-4,9,11,21H,5-8,12H2
InChIKeyUAYQJDQWMCZFBV-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.90
Rot. Bonds3

About 3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile

3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile (PubChem CID 162737679) has the molecular formula C18H17FN6 and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile
PubChem CID162737679
Molecular FormulaC18H17FN6
Molecular Weight336.37 g/mol
Exact Mass336.15
IUPAC Name3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncc3ccc(N4CCNCC4)nc32)c(F)c1
InChIInChI=1S/C18H17FN6/c19-16-9-13(10-20)1-2-15(16)12-25-18-14(11-22-25)3-4-17(23-18)24-7-5-21-6-8-24/h1-4,9,11,21H,5-8,12H2
InChIKeyUAYQJDQWMCZFBV-UHFFFAOYSA-N
XLogP1.90
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile (CID 162737679) is 3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ncc3ccc(N4CCNCC4)nc32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile?
The InChIKey is UAYQJDQWMCZFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6/c19-16-9-13(10-20)1-2-15(16)12-25-18-14(11-22-25)3-4-17(23-18)24-7-5-21-6-8-24/h1-4,9,11,21H,5-8,12H2.
What are the key properties of 3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile?
3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile has a molecular weight of 336.37 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 162737679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).