3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile

C21H20FN5 — CID 10021487

IUPAC3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile
SMILESCn1c(C#N)c(-c2ccc(F)cc2)c(-c2ccncc2)c1N1CCNCC1
InChIInChI=1S/C21H20FN5/c1-26-18(14-23)19(15-2-4-17(22)5-3-15)20(16-6-8-24-9-7-16)21(26)27-12-10-25-11-13-27/h2-9,25H,10-13H2,1H3
InChIKeyHYXBPXYNOCAJHV-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.17
Rot. Bonds3

About 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile

3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile (PubChem CID 10021487) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile
PubChem CID10021487
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC Name3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile
SMILESCn1c(C#N)c(-c2ccc(F)cc2)c(-c2ccncc2)c1N1CCNCC1
InChIInChI=1S/C21H20FN5/c1-26-18(14-23)19(15-2-4-17(22)5-3-15)20(16-6-8-24-9-7-16)21(26)27-12-10-25-11-13-27/h2-9,25H,10-13H2,1H3
InChIKeyHYXBPXYNOCAJHV-UHFFFAOYSA-N
XLogP3.17
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile 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 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile (CID 10021487) is 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile is Cn1c(C#N)c(-c2ccc(F)cc2)c(-c2ccncc2)c1N1CCNCC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile?
The InChIKey is HYXBPXYNOCAJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5/c1-26-18(14-23)19(15-2-4-17(22)5-3-15)20(16-6-8-24-9-7-16)21(26)27-12-10-25-11-13-27/h2-9,25H,10-13H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile?
3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile has a molecular weight of 361.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carbonitrile is sourced from PubChem (CID 10021487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).