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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Related Compounds

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile
CID 123494052
2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid
CID 56848928
2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176709988
2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 59435695
2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2,6-diaminohexanoate
CID 159157334
2-[4-[2-(azetidin-1-yl)-3,5-dicyano-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate
CID 163663632
2-amino-6-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 24830466
3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 90114553
2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate
CID 68763982
2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 88983227
2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 89229589

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).