2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile

C24H24F3N3O3S — CID 139835802

IUPAC2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile
SMILESCc1cc(OCc2nccc(SCCOCCOCC(F)(F)F)c2C)c2cccc(C#N)c2n1
InChIInChI=1S/C24H24F3N3O3S/c1-16-12-21(19-5-3-4-18(13-28)23(19)30-16)33-14-20-17(2)22(6-7-29-20)34-11-10-31-8-9-32-15-24(25,26)27/h3-7,12H,8-11,14-15H2,1-2H3
InChIKeyPYCNYBUHDAZLRL-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.38
Rot. Bonds11

About 2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile

2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile (PubChem CID 139835802) has the molecular formula C24H24F3N3O3S and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile
PubChem CID139835802
Molecular FormulaC24H24F3N3O3S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile
SMILESCc1cc(OCc2nccc(SCCOCCOCC(F)(F)F)c2C)c2cccc(C#N)c2n1
InChIInChI=1S/C24H24F3N3O3S/c1-16-12-21(19-5-3-4-18(13-28)23(19)30-16)33-14-20-17(2)22(6-7-29-20)34-11-10-31-8-9-32-15-24(25,26)27/h3-7,12H,8-11,14-15H2,1-2H3
InChIKeyPYCNYBUHDAZLRL-UHFFFAOYSA-N
XLogP5.38
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile with MolForge

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Related Compounds

ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate
CID 139756456
phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate
CID 139756521
2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756430
4-bromo-2-methylquinoline-8-carbonitrile
CID 178002793
2-methyl-8-(2,2,2-trifluoroethoxy)quinolin-4-amine
CID 62203397
4-[4-(trifluoromethyl)phenoxy]quinoline-8-carbonitrile
CID 135373744
2-[(2-methylquinolin-4-yl)methoxy]benzonitrile
CID 78961975
2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
2-methyl-4-[(1-methylimidazol-2-yl)methoxy]quinolin-8-ol
CID 66760518
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305822
1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
CID 59483985
8-fluoro-2-methylquinoline-4-carbonitrile
CID 82448796

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile?
The IUPAC name of 2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile (CID 139835802) is 2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile.
What is the SMILES notation for 2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile?
The canonical SMILES for 2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile is Cc1cc(OCc2nccc(SCCOCCOCC(F)(F)F)c2C)c2cccc(C#N)c2n1.
What is the InChIKey of 2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile?
The InChIKey is PYCNYBUHDAZLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3S/c1-16-12-21(19-5-3-4-18(13-28)23(19)30-16)33-14-20-17(2)22(6-7-29-20)34-11-10-31-8-9-32-15-24(25,26)27/h3-7,12H,8-11,14-15H2,1-2H3.
What are the key properties of 2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile?
2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile has a molecular weight of 491.54 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methoxy]quinoline-8-carbonitrile is sourced from PubChem (CID 139835802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).