5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

C18H15ClFN5O — CID 171997446

IUPAC5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cnc(N2CCN(Cc3noc4cc(F)ccc34)CC2)c(Cl)c1
InChIInChI=1S/C18H15ClFN5O/c19-15-7-12(9-21)10-22-18(15)25-5-3-24(4-6-25)11-16-14-2-1-13(20)8-17(14)26-23-16/h1-2,7-8,10H,3-6,11H2
InChIKeyYNJVGRYXGBFPJY-UHFFFAOYSA-N
MW371.80 g/mol
LogP3.21
Rot. Bonds3

About 5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 171997446) has the molecular formula C18H15ClFN5O and a molecular weight of 371.80 g/mol. Its IUPAC name is 5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID171997446
Molecular FormulaC18H15ClFN5O
Molecular Weight371.80 g/mol
Exact Mass371.09
IUPAC Name5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cnc(N2CCN(Cc3noc4cc(F)ccc34)CC2)c(Cl)c1
InChIInChI=1S/C18H15ClFN5O/c19-15-7-12(9-21)10-22-18(15)25-5-3-24(4-6-25)11-16-14-2-1-13(20)8-17(14)26-23-16/h1-2,7-8,10H,3-6,11H2
InChIKeyYNJVGRYXGBFPJY-UHFFFAOYSA-N
XLogP3.21
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 171997446) is 5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cnc(N2CCN(Cc3noc4cc(F)ccc34)CC2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is YNJVGRYXGBFPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O/c19-15-7-12(9-21)10-22-18(15)25-5-3-24(4-6-25)11-16-14-2-1-13(20)8-17(14)26-23-16/h1-2,7-8,10H,3-6,11H2.
What are the key properties of 5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 371.80 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171997446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).