2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile

C18H18F2N4O — CID 94407139

IUPAC2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C[C@H](O)c3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C18H18F2N4O/c19-14-1-2-15(16(20)10-14)17(25)12-23-5-7-24(8-6-23)18-9-13(11-21)3-4-22-18/h1-4,9-10,17,25H,5-8,12H2/t17-/m0/s1
InChIKeyKTUUPRUQMYZPRU-KRWDZBQOSA-N
MW344.37 g/mol
LogP2.09
Rot. Bonds4

About 2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 94407139) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID94407139
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C[C@H](O)c3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C18H18F2N4O/c19-14-1-2-15(16(20)10-14)17(25)12-23-5-7-24(8-6-23)18-9-13(11-21)3-4-22-18/h1-4,9-10,17,25H,5-8,12H2/t17-/m0/s1
InChIKeyKTUUPRUQMYZPRU-KRWDZBQOSA-N
XLogP2.09
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-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 2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 94407139) is 2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(C[C@H](O)c3ccc(F)cc3F)CC2)c1.
What is the InChIKey of 2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is KTUUPRUQMYZPRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18F2N4O/c19-14-1-2-15(16(20)10-14)17(25)12-23-5-7-24(8-6-23)18-9-13(11-21)3-4-22-18/h1-4,9-10,17,25H,5-8,12H2/t17-/m0/s1.
What are the key properties of 2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 344.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 94407139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).