4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile

C23H21BrN4O — CID 127024953

IUPAC4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H21BrN4O/c24-20-7-5-18(6-8-20)22-23(19-3-1-16(13-25)2-4-19)28-21(14-27-22)29-15-17-9-11-26-12-10-17/h1-8,14,17,26H,9-12,15H2
InChIKeyNRBMDBVJQXIUPR-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.82
Rot. Bonds5

About 4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile

4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile (PubChem CID 127024953) has the molecular formula C23H21BrN4O and a molecular weight of 449.35 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile
PubChem CID127024953
Molecular FormulaC23H21BrN4O
Molecular Weight449.35 g/mol
Exact Mass448.09
IUPAC Name4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H21BrN4O/c24-20-7-5-18(6-8-20)22-23(19-3-1-16(13-25)2-4-19)28-21(14-27-22)29-15-17-9-11-26-12-10-17/h1-8,14,17,26H,9-12,15H2
InChIKeyNRBMDBVJQXIUPR-UHFFFAOYSA-N
XLogP4.82
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

[4-[3-[4-(Oxolan-3-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
CID 155194240
[4-[3-[4-(Oxan-4-yl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
CID 155194384
[4-[6-(Piperidin-4-ylmethoxy)-3-pyridin-4-ylpyrazin-2-yl]phenyl]methanamine
CID 155194392
1-[4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-N,N-dimethylmethanamine
CID 164612593
[4-[3-(4-Piperazin-1-ylphenyl)-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
CID 164617596
2,3-Bis(4-iodophenyl)-5-(piperidin-4-ylmethoxy)pyrazine
CID 164621433
[4-[3-[4-(Aminomethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine
CID 164623106
2,3-Bis(4-bromophenyl)-5-(piperidin-4-ylmethoxy)pyrazine
CID 127026448
2,3-Bis(4-tert-butylphenyl)-5-(piperidin-4-ylmethoxy)pyrazine
CID 155193835
[4-[5-(Piperidin-4-ylmethoxy)-3-(4-piperidin-4-ylphenyl)pyrazin-2-yl]phenyl]methanamine
CID 155194401
[4-[5-(Piperidin-4-ylmethoxy)-3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrazin-2-yl]phenyl]methanamine
CID 155194554
[4-[5-(Piperidin-4-ylmethoxy)-3-(4-pyrrolidin-1-ylphenyl)pyrazin-2-yl]phenyl]methanamine
CID 155194629

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile?
The IUPAC name of 4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile (CID 127024953) is 4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile?
The InChIKey is NRBMDBVJQXIUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O/c24-20-7-5-18(6-8-20)22-23(19-3-1-16(13-25)2-4-19)28-21(14-27-22)29-15-17-9-11-26-12-10-17/h1-8,14,17,26H,9-12,15H2.
What are the key properties of 4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile?
4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile has a molecular weight of 449.35 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 127024953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).