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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Related Compounds

4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164544839
3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 114553603
3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile
CID 167093673
3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 38559597
4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-fluorobenzonitrile
CID 142576114
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 171995812
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24702661
4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 114253283
3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 62142099
5-fluoro-6-piperazin-1-ylpyridine-3-carbonitrile
CID 177335038

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).