6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile

C17H14F2N4O — CID 171328486

IUPAC6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cc(F)ccc3F)C(=O)C2)nc1
InChIInChI=1S/C17H14F2N4O/c18-14-2-3-15(19)13(7-14)10-23-6-5-22(11-17(23)24)16-4-1-12(8-20)9-21-16/h1-4,7,9H,5-6,10-11H2
InChIKeyJSVGGJYAGIELDW-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.08
Rot. Bonds3

About 6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 171328486) has the molecular formula C17H14F2N4O and a molecular weight of 328.32 g/mol. Its IUPAC name is 6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID171328486
Molecular FormulaC17H14F2N4O
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cc(F)ccc3F)C(=O)C2)nc1
InChIInChI=1S/C17H14F2N4O/c18-14-2-3-15(19)13(7-14)10-23-6-5-22(11-17(23)24)16-4-1-12(8-20)9-21-16/h1-4,7,9H,5-6,10-11H2
InChIKeyJSVGGJYAGIELDW-UHFFFAOYSA-N
XLogP2.08
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile (CID 171328486) is 6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(Cc3cc(F)ccc3F)C(=O)C2)nc1.
What is the InChIKey of 6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JSVGGJYAGIELDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O/c18-14-2-3-15(19)13(7-14)10-23-6-5-22(11-17(23)24)16-4-1-12(8-20)9-21-16/h1-4,7,9H,5-6,10-11H2.
What are the key properties of 6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 328.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171328486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).