2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol

C23H27FN4O — CID 45192527

IUPAC2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2cccn2-c2cccnc2)CCN1Cc1ccccc1F
InChIInChI=1S/C23H27FN4O/c24-23-8-2-1-5-19(23)16-27-13-12-26(17-21(27)9-14-29)18-22-7-4-11-28(22)20-6-3-10-25-15-20/h1-8,10-11,15,21,29H,9,12-14,16-18H2
InChIKeyJOOPXKJRVQZIMR-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.08
Rot. Bonds7

About 2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol

2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 45192527) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
PubChem CID45192527
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2cccn2-c2cccnc2)CCN1Cc1ccccc1F
InChIInChI=1S/C23H27FN4O/c24-23-8-2-1-5-19(23)16-27-13-12-26(17-21(27)9-14-29)18-22-7-4-11-28(22)20-6-3-10-25-15-20/h1-8,10-11,15,21,29H,9,12-14,16-18H2
InChIKeyJOOPXKJRVQZIMR-UHFFFAOYSA-N
XLogP3.08
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol 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 2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol (CID 45192527) is 2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol is OCCC1CN(Cc2cccn2-c2cccnc2)CCN1Cc1ccccc1F.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is JOOPXKJRVQZIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c24-23-8-2-1-5-19(23)16-27-13-12-26(17-21(27)9-14-29)18-22-7-4-11-28(22)20-6-3-10-25-15-20/h1-8,10-11,15,21,29H,9,12-14,16-18H2.
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?
2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 394.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45192527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).