2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile

C18H19FN4O — CID 94407142

IUPAC2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C[C@@H](O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C18H19FN4O/c19-16-3-1-2-15(11-16)17(24)13-22-6-8-23(9-7-22)18-10-14(12-20)4-5-21-18/h1-5,10-11,17,24H,6-9,13H2/t17-/m1/s1
InChIKeyGGIDRTQVOHTIND-QGZVFWFLSA-N
MW326.38 g/mol
LogP1.95
Rot. Bonds4

About 2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 94407142) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID94407142
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C[C@@H](O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C18H19FN4O/c19-16-3-1-2-15(11-16)17(24)13-22-6-8-23(9-7-22)18-10-14(12-20)4-5-21-18/h1-5,10-11,17,24H,6-9,13H2/t17-/m1/s1
InChIKeyGGIDRTQVOHTIND-QGZVFWFLSA-N
XLogP1.95
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 94407142) is 2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(C[C@@H](O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of 2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is GGIDRTQVOHTIND-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19FN4O/c19-16-3-1-2-15(11-16)17(24)13-22-6-8-23(9-7-22)18-10-14(12-20)4-5-21-18/h1-5,10-11,17,24H,6-9,13H2/t17-/m1/s1.
What are the key properties of 2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 326.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 94407142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).