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

C23H27FN4O — CID 29086694

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

2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 29086694) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 29086694
• Molecular Formula: C23H27FN4O
• Molecular Weight: 394.49 g/mol
• Exact Mass: 394.22
• IUPAC Name: 2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
• SMILES: OCC[C@@H]1CN(Cc2cccn2-c2cccnc2)CCN1Cc1ccccc1F
• InChI: 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/t21-/m1/s1
• InChIKey: JOOPXKJRVQZIMR-OAQYLSRUSA-N
• XLogP: 3.08
• TPSA: 44.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.49
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol (CID 29086694) is 2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol is OCC[C@@H]1CN(Cc2cccn2-c2cccnc2)CCN1Cc1ccccc1F.

What is the InChIKey of 2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?

The InChIKey is JOOPXKJRVQZIMR-OAQYLSRUSA-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/t21-/m1/s1.

What are the key properties of 2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?

2-[(2R)-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-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 29086694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).