6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile

C17H17FN2O2S — CID 57100096

IUPAC6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile
SMILESCOCOCc1c(-c2ccccc2F)nc(SC)c(C#N)c1C
InChIInChI=1S/C17H17FN2O2S/c1-11-13(8-19)17(23-3)20-16(14(11)9-22-10-21-2)12-6-4-5-7-15(12)18/h4-7H,9-10H2,1-3H3
InChIKeyYBAIOAWLZPSLFO-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.91
Rot. Bonds6

About 6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile

6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 57100096) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID57100096
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile
SMILESCOCOCc1c(-c2ccccc2F)nc(SC)c(C#N)c1C
InChIInChI=1S/C17H17FN2O2S/c1-11-13(8-19)17(23-3)20-16(14(11)9-22-10-21-2)12-6-4-5-7-15(12)18/h4-7H,9-10H2,1-3H3
InChIKeyYBAIOAWLZPSLFO-UHFFFAOYSA-N
XLogP3.91
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile (CID 57100096) is 6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile is COCOCc1c(-c2ccccc2F)nc(SC)c(C#N)c1C.
What is the InChIKey of 6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is YBAIOAWLZPSLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-11-13(8-19)17(23-3)20-16(14(11)9-22-10-21-2)12-6-4-5-7-15(12)18/h4-7H,9-10H2,1-3H3.
What are the key properties of 6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile?
6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 332.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-5-(methoxymethoxymethyl)-4-methyl-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 57100096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).