2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile

C23H17FN4OS2 — CID 4188968

IUPAC2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile
SMILESCc1cc(C)n(C(=S)CSc2nc(-c3ccc(F)cc3)cc(-c3ccco3)c2C#N)n1
InChIInChI=1S/C23H17FN4OS2/c1-14-10-15(2)28(27-14)22(30)13-31-23-19(12-25)18(21-4-3-9-29-21)11-20(26-23)16-5-7-17(24)8-6-16/h3-11H,13H2,1-2H3
InChIKeyDXRXXSCDZSCKLU-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.80
Rot. Bonds5

About 2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile

2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile (PubChem CID 4188968) has the molecular formula C23H17FN4OS2 and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile
PubChem CID4188968
Molecular FormulaC23H17FN4OS2
Molecular Weight448.55 g/mol
Exact Mass448.08
IUPAC Name2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile
SMILESCc1cc(C)n(C(=S)CSc2nc(-c3ccc(F)cc3)cc(-c3ccco3)c2C#N)n1
InChIInChI=1S/C23H17FN4OS2/c1-14-10-15(2)28(27-14)22(30)13-31-23-19(12-25)18(21-4-3-9-29-21)11-20(26-23)16-5-7-17(24)8-6-16/h3-11H,13H2,1-2H3
InChIKeyDXRXXSCDZSCKLU-UHFFFAOYSA-N
XLogP5.80
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile (CID 4188968) is 2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile is Cc1cc(C)n(C(=S)CSc2nc(-c3ccc(F)cc3)cc(-c3ccco3)c2C#N)n1.
What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile?
The InChIKey is DXRXXSCDZSCKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4OS2/c1-14-10-15(2)28(27-14)22(30)13-31-23-19(12-25)18(21-4-3-9-29-21)11-20(26-23)16-5-7-17(24)8-6-16/h3-11H,13H2,1-2H3.
What are the key properties of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile?
2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile has a molecular weight of 448.55 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpyrazol-1-yl)-2-sulfanylideneethyl]sulfanyl-6-(4-fluorophenyl)-4-(furan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 4188968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).