3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile

C18H16FN7 — CID 172903383

IUPAC3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3CC2CN3c2nccn3cnnc23)c(F)c1
InChIInChI=1S/C18H16FN7/c19-16-5-12(7-20)1-2-13(16)8-25-9-15-6-14(25)10-26(15)17-18-23-22-11-24(18)4-3-21-17/h1-5,11,14-15H,6,8-10H2
InChIKeyZODDJSANUYROKF-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.60
Rot. Bonds3

About 3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile

3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile (PubChem CID 172903383) has the molecular formula C18H16FN7 and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile
PubChem CID172903383
Molecular FormulaC18H16FN7
Molecular Weight349.37 g/mol
Exact Mass349.15
IUPAC Name3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3CC2CN3c2nccn3cnnc23)c(F)c1
InChIInChI=1S/C18H16FN7/c19-16-5-12(7-20)1-2-13(16)8-25-9-15-6-14(25)10-26(15)17-18-23-22-11-24(18)4-3-21-17/h1-5,11,14-15H,6,8-10H2
InChIKeyZODDJSANUYROKF-UHFFFAOYSA-N
XLogP1.60
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile with MolForge

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Related Compounds

8-[5-[(2,4-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 172903860
8-[5-(5-fluoropyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 175650670
8-[5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 175650671
8-[5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 172903289
3-methyl-8-[5-[(2-methyl-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 175650622
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 154747934
3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 63373269
3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 56780416
[4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-2-yl]methanamine
CID 80506375
4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one
CID 164631997
3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile (CID 172903383) is 3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC3CC2CN3c2nccn3cnnc23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile?
The InChIKey is ZODDJSANUYROKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7/c19-16-5-12(7-20)1-2-13(16)8-25-9-15-6-14(25)10-26(15)17-18-23-22-11-24(18)4-3-21-17/h1-5,11,14-15H,6,8-10H2.
What are the key properties of 3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile?
3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile has a molecular weight of 349.37 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 172903383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).