4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile

C14H9F3N2O2S — CID 4020449

IUPAC4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile
SMILESCc1cc(-c2ccco2)c(C#N)c(SCC(=O)C(F)(F)F)n1
InChIInChI=1S/C14H9F3N2O2S/c1-8-5-9(11-3-2-4-21-11)10(6-18)13(19-8)22-7-12(20)14(15,16)17/h2-5H,7H2,1H3
InChIKeyJYDLVPUOKHRAGR-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.75
Rot. Bonds4

About 4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile

4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile (PubChem CID 4020449) has the molecular formula C14H9F3N2O2S and a molecular weight of 326.30 g/mol. Its IUPAC name is 4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile
PubChem CID4020449
Molecular FormulaC14H9F3N2O2S
Molecular Weight326.30 g/mol
Exact Mass326.03
IUPAC Name4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile
SMILESCc1cc(-c2ccco2)c(C#N)c(SCC(=O)C(F)(F)F)n1
InChIInChI=1S/C14H9F3N2O2S/c1-8-5-9(11-3-2-4-21-11)10(6-18)13(19-8)22-7-12(20)14(15,16)17/h2-5H,7H2,1H3
InChIKeyJYDLVPUOKHRAGR-UHFFFAOYSA-N
XLogP3.75
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile (CID 4020449) is 4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile is Cc1cc(-c2ccco2)c(C#N)c(SCC(=O)C(F)(F)F)n1.
What is the InChIKey of 4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile?
The InChIKey is JYDLVPUOKHRAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O2S/c1-8-5-9(11-3-2-4-21-11)10(6-18)13(19-8)22-7-12(20)14(15,16)17/h2-5H,7H2,1H3.
What are the key properties of 4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile?
4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile has a molecular weight of 326.30 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-6-methyl-2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 4020449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).