6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile

C21H17FN2O2S — CID 1004309

IUPAC6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(SCc3cccc(F)c3)n2)cc1OC
InChIInChI=1S/C21H17FN2O2S/c1-25-19-9-7-15(11-20(19)26-2)18-8-6-16(12-23)21(24-18)27-13-14-4-3-5-17(22)10-14/h3-11H,13H2,1-2H3
InChIKeyQJJQWTSQDWNUIP-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.07
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile

6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 1004309) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID1004309
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(SCc3cccc(F)c3)n2)cc1OC
InChIInChI=1S/C21H17FN2O2S/c1-25-19-9-7-15(11-20(19)26-2)18-8-6-16(12-23)21(24-18)27-13-14-4-3-5-17(22)10-14/h3-11H,13H2,1-2H3
InChIKeyQJJQWTSQDWNUIP-UHFFFAOYSA-N
XLogP5.07
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 25249091
(2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 125117785
6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 7659905
2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1004316
3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118314
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 62771802
2,6-bis(3-fluorophenyl)pyridine-3-carbonitrile
CID 46313536
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
4-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590027
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
6-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile
CID 2765290
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 45032041

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 1004309) is 6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile is COc1ccc(-c2ccc(C#N)c(SCc3cccc(F)c3)n2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is QJJQWTSQDWNUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c1-25-19-9-7-15(11-20(19)26-2)18-8-6-16(12-23)21(24-18)27-13-14-4-3-5-17(22)10-14/h3-11H,13H2,1-2H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile?
6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 380.44 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 1004309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).