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

C22H26FN5O2 — CID 118610186

IUPAC4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cn(CC3CCOCC3)c(=O)c(N3CCC(N)CC3)n2)cc1F
InChIInChI=1S/C22H26FN5O2/c23-19-11-16(1-2-17(19)12-24)20-14-28(13-15-5-9-30-10-6-15)22(29)21(26-20)27-7-3-18(25)4-8-27/h1-2,11,14-15,18H,3-10,13,25H2
InChIKeyWFEPZORHSVKZSH-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.28
Rot. Bonds4

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

4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 118610186) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID118610186
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cn(CC3CCOCC3)c(=O)c(N3CCC(N)CC3)n2)cc1F
InChIInChI=1S/C22H26FN5O2/c23-19-11-16(1-2-17(19)12-24)20-14-28(13-15-5-9-30-10-6-15)22(29)21(26-20)27-7-3-18(25)4-8-27/h1-2,11,14-15,18H,3-10,13,25H2
InChIKeyWFEPZORHSVKZSH-UHFFFAOYSA-N
XLogP2.28
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (CID 118610186) is 4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cn(CC3CCOCC3)c(=O)c(N3CCC(N)CC3)n2)cc1F.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is WFEPZORHSVKZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c23-19-11-16(1-2-17(19)12-24)20-14-28(13-15-5-9-30-10-6-15)22(29)21(26-20)27-7-3-18(25)4-8-27/h1-2,11,14-15,18H,3-10,13,25H2.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 411.48 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-4-(oxan-4-ylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118610186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).