4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile

C23H22FN5O — CID 118610172

IUPAC4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2cn(Cc3cccc(F)c3)c(=O)c(N3CCC(N)CC3)n2)cc1
InChIInChI=1S/C23H22FN5O/c24-19-3-1-2-17(12-19)14-29-15-21(18-6-4-16(13-25)5-7-18)27-22(23(29)30)28-10-8-20(26)9-11-28/h1-7,12,15,20H,8-11,14,26H2
InChIKeyJZGVVHWAKBXYKQ-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.90
Rot. Bonds4

About 4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile

4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile (PubChem CID 118610172) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile
PubChem CID118610172
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2cn(Cc3cccc(F)c3)c(=O)c(N3CCC(N)CC3)n2)cc1
InChIInChI=1S/C23H22FN5O/c24-19-3-1-2-17(12-19)14-29-15-21(18-6-4-16(13-25)5-7-18)27-22(23(29)30)28-10-8-20(26)9-11-28/h1-7,12,15,20H,8-11,14,26H2
InChIKeyJZGVVHWAKBXYKQ-UHFFFAOYSA-N
XLogP2.90
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.90
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-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile (CID 118610172) is 4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile is N#Cc1ccc(-c2cn(Cc3cccc(F)c3)c(=O)c(N3CCC(N)CC3)n2)cc1.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile?
The InChIKey is JZGVVHWAKBXYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c24-19-3-1-2-17(12-19)14-29-15-21(18-6-4-16(13-25)5-7-18)27-22(23(29)30)28-10-8-20(26)9-11-28/h1-7,12,15,20H,8-11,14,26H2.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile?
4-[6-(4-aminopiperidin-1-yl)-4-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile has a molecular weight of 403.46 g/mol, XLogP of 2.90, 4 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-[(3-fluorophenyl)methyl]-5-oxopyrazin-2-yl]benzonitrile is sourced from PubChem (CID 118610172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).