4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile

C25H26FN5O2 — CID 118610150

IUPAC4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)c(=O)n2CCO)cc1
InChIInChI=1S/C25H26FN5O2/c1-16-2-4-17(5-3-16)23-22(18-6-7-19(15-27)21(26)14-18)29-24(25(33)31(23)12-13-32)30-10-8-20(28)9-11-30/h2-7,14,20,32H,8-13,28H2,1H3
InChIKeySNQGGKPTGUGCOP-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.82
Rot. Bonds5

About 4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile

4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 118610150) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID118610150
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)c(=O)n2CCO)cc1
InChIInChI=1S/C25H26FN5O2/c1-16-2-4-17(5-3-16)23-22(18-6-7-19(15-27)21(26)14-18)29-24(25(33)31(23)12-13-32)30-10-8-20(28)9-11-30/h2-7,14,20,32H,8-13,28H2,1H3
InChIKeySNQGGKPTGUGCOP-UHFFFAOYSA-N
XLogP2.82
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (CID 118610150) is 4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is Cc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)c(=O)n2CCO)cc1.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is SNQGGKPTGUGCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-16-2-4-17(5-3-16)23-22(18-6-7-19(15-27)21(26)14-18)29-24(25(33)31(23)12-13-32)30-10-8-20(28)9-11-30/h2-7,14,20,32H,8-13,28H2,1H3.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 447.51 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-4-(2-hydroxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118610150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).