2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H18F3N5S — CID 171788184

IUPAC2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSc1ccccc1Nc1nc(N2CCNCC2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H18F3N5S/c1-27-15-5-3-2-4-14(15)24-17-12(11-22)13(18(19,20)21)10-16(25-17)26-8-6-23-7-9-26/h2-5,10,23H,6-9H2,1H3,(H,24,25)
InChIKeyOXVWDMYHEJIOID-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.85
Rot. Bonds4

About 2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 171788184) has the molecular formula C18H18F3N5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID171788184
Molecular FormulaC18H18F3N5S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSc1ccccc1Nc1nc(N2CCNCC2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H18F3N5S/c1-27-15-5-3-2-4-14(15)24-17-12(11-22)13(18(19,20)21)10-16(25-17)26-8-6-23-7-9-26/h2-5,10,23H,6-9H2,1H3,(H,24,25)
InChIKeyOXVWDMYHEJIOID-UHFFFAOYSA-N
XLogP3.85
TPSA63.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 171788184) is 2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is CSc1ccccc1Nc1nc(N2CCNCC2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is OXVWDMYHEJIOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5S/c1-27-15-5-3-2-4-14(15)24-17-12(11-22)13(18(19,20)21)10-16(25-17)26-8-6-23-7-9-26/h2-5,10,23H,6-9H2,1H3,(H,24,25).
What are the key properties of 2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 393.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171788184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).