ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile

C21H23F3N4O2S — CID 176709805

IUPACethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCC.COCCOc1ccc(-c2c(C#N)c(C)nc(SCCC(F)(F)F)c2C#N)nc1
InChIInChI=1S/C19H17F3N4O2S.C2H6/c1-12-14(9-23)17(16-4-3-13(11-25-16)28-7-6-27-2)15(10-24)18(26-12)29-8-5-19(20,21)22;1-2/h3-4,11H,5-8H2,1-2H3;1-2H3
InChIKeyGJLBLBFNIVFQBC-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.29
Rot. Bonds8

About ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile

ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 176709805) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Nameethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID176709805
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC Nameethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCC.COCCOc1ccc(-c2c(C#N)c(C)nc(SCCC(F)(F)F)c2C#N)nc1
InChIInChI=1S/C19H17F3N4O2S.C2H6/c1-12-14(9-23)17(16-4-3-13(11-25-16)28-7-6-27-2)15(10-24)18(26-12)29-8-5-19(20,21)22;1-2/h3-4,11H,5-8H2,1-2H3;1-2H3
InChIKeyGJLBLBFNIVFQBC-UHFFFAOYSA-N
XLogP5.29
TPSA91.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

carbanide;4-(4-ethoxyphenyl)-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile;uranium(2+)
CID 169151932
2-amino-4-[5-(2-ethoxyethoxy)-2-pyridinyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709728
2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709715
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765
2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709875
2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane
CID 176709883
2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile
CID 176710025
2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
CID 55531425
2-amino-4-[5-(2,2-difluoroethoxy)-2-pyridinyl]-6-methylsulfanylpyridine-3,5-dicarbonitrile;ethane
CID 176709770
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(2-methyl-1,3-thiazol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 24830628
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-amino-4-[5-[(2R)-2-methoxypropoxy]-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709740

Frequently Asked Questions

What is the IUPAC name of ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile (CID 176709805) is ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile is CC.COCCOc1ccc(-c2c(C#N)c(C)nc(SCCC(F)(F)F)c2C#N)nc1.
What is the InChIKey of ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is GJLBLBFNIVFQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S.C2H6/c1-12-14(9-23)17(16-4-3-13(11-25-16)28-7-6-27-2)15(10-24)18(26-12)29-8-5-19(20,21)22;1-2/h3-4,11H,5-8H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile?
ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 452.50 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176709805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).