2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile

C13H17FN4 — CID 55201602

IUPAC2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(c2ncccc2F)CC1
InChIInChI=1S/C13H17FN4/c1-13(2,10-15)18-8-6-17(7-9-18)12-11(14)4-3-5-16-12/h3-5H,6-9H2,1-2H3
InChIKeyDUEMUNRYRFMWCT-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.64
Rot. Bonds2

About 2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile

2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 55201602) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile
PubChem CID55201602
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC Name2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(c2ncccc2F)CC1
InChIInChI=1S/C13H17FN4/c1-13(2,10-15)18-8-6-17(7-9-18)12-11(14)4-3-5-16-12/h3-5H,6-9H2,1-2H3
InChIKeyDUEMUNRYRFMWCT-UHFFFAOYSA-N
XLogP1.64
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile (CID 55201602) is 2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(c2ncccc2F)CC1.
What is the InChIKey of 2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is DUEMUNRYRFMWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-13(2,10-15)18-8-6-17(7-9-18)12-11(14)4-3-5-16-12/h3-5H,6-9H2,1-2H3.
What are the key properties of 2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile?
2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 248.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 55201602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).