3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile

C16H16FN5 — CID 133296356

IUPAC3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(Nc3cnccn3)C2)c(F)c1
InChIInChI=1S/C16H16FN5/c17-14-8-12(9-18)3-4-15(14)22-7-1-2-13(11-22)21-16-10-19-5-6-20-16/h3-6,8,10,13H,1-2,7,11H2,(H,20,21)
InChIKeyIMLNXNSGLOQWQY-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.57
Rot. Bonds3

About 3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile

3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile (PubChem CID 133296356) has the molecular formula C16H16FN5 and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile
PubChem CID133296356
Molecular FormulaC16H16FN5
Molecular Weight297.34 g/mol
Exact Mass297.14
IUPAC Name3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(Nc3cnccn3)C2)c(F)c1
InChIInChI=1S/C16H16FN5/c17-14-8-12(9-18)3-4-15(14)22-7-1-2-13(11-22)21-16-10-19-5-6-20-16/h3-6,8,10,13H,1-2,7,11H2,(H,20,21)
InChIKeyIMLNXNSGLOQWQY-UHFFFAOYSA-N
XLogP2.57
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile (CID 133296356) is 3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCCC(Nc3cnccn3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile?
The InChIKey is IMLNXNSGLOQWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5/c17-14-8-12(9-18)3-4-15(14)22-7-1-2-13(11-22)21-16-10-19-5-6-20-16/h3-6,8,10,13H,1-2,7,11H2,(H,20,21).
What are the key properties of 3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile?
3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133296356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).