4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile

C18H20FN5O — CID 118610177

IUPAC4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESCCn1cc(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)c1=O
InChIInChI=1S/C18H20FN5O/c1-2-23-11-16(12-3-4-13(10-20)15(19)9-12)22-17(18(23)25)24-7-5-14(21)6-8-24/h3-4,9,11,14H,2,5-8,21H2,1H3
InChIKeyCDBPUEGUHJAVML-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.87
Rot. Bonds3

About 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile

4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 118610177) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID118610177
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESCCn1cc(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)c1=O
InChIInChI=1S/C18H20FN5O/c1-2-23-11-16(12-3-4-13(10-20)15(19)9-12)22-17(18(23)25)24-7-5-14(21)6-8-24/h3-4,9,11,14H,2,5-8,21H2,1H3
InChIKeyCDBPUEGUHJAVML-UHFFFAOYSA-N
XLogP1.87
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (CID 118610177) is 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is CCn1cc(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)c1=O.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is CDBPUEGUHJAVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-2-23-11-16(12-3-4-13(10-20)15(19)9-12)22-17(18(23)25)24-7-5-14(21)6-8-24/h3-4,9,11,14H,2,5-8,21H2,1H3.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 341.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118610177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).