6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium

C24H23N6O2S+ — CID 170110478

IUPAC6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium
SMILESC[N+]#Cc1c(SCc2cccnn2)nc(N2CCC2)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C24H23N6O2S/c1-26-15-21-22(17-5-7-19(8-6-17)32-13-12-31)20(14-25)23(30-10-3-11-30)28-24(21)33-16-18-4-2-9-27-29-18/h2,4-9,31H,3,10-13,16H2,1H3/q+1
InChIKeyNJPORDSDZQJHGS-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.59
Rot. Bonds8

About 6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium

6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium (PubChem CID 170110478) has the molecular formula C24H23N6O2S+ and a molecular weight of 459.56 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium.

Molecular Properties

Compound Name6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium
PubChem CID170110478
Molecular FormulaC24H23N6O2S+
Molecular Weight459.56 g/mol
Exact Mass459.16
IUPAC Name6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium
SMILESC[N+]#Cc1c(SCc2cccnn2)nc(N2CCC2)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C24H23N6O2S/c1-26-15-21-22(17-5-7-19(8-6-17)32-13-12-31)20(14-25)23(30-10-3-11-30)28-24(21)33-16-18-4-2-9-27-29-18/h2,4-9,31H,3,10-13,16H2,1H3/q+1
InChIKeyNJPORDSDZQJHGS-UHFFFAOYSA-N
XLogP3.59
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium?
The IUPAC name of 6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium (CID 170110478) is 6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium.
What is the SMILES notation for 6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium?
The canonical SMILES for 6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium is C[N+]#Cc1c(SCc2cccnn2)nc(N2CCC2)c(C#N)c1-c1ccc(OCCO)cc1.
What is the InChIKey of 6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium?
The InChIKey is NJPORDSDZQJHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N6O2S/c1-26-15-21-22(17-5-7-19(8-6-17)32-13-12-31)20(14-25)23(30-10-3-11-30)28-24(21)33-16-18-4-2-9-27-29-18/h2,4-9,31H,3,10-13,16H2,1H3/q+1.
What are the key properties of 6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium?
6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium has a molecular weight of 459.56 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium is sourced from PubChem (CID 170110478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).