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

C18H16F3N5OS — CID 171788186

IUPAC2-(2-methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSc1ccccc1Nc1nc(N2CCNC(=O)C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H16F3N5OS/c1-28-14-5-3-2-4-13(14)24-17-11(9-22)12(18(19,20)21)8-15(25-17)26-7-6-23-16(27)10-26/h2-5,8H,6-7,10H2,1H3,(H,23,27)(H,24,25)
InChIKeyQCLBNNBNLNKBFB-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.37
Rot. Bonds4

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

2-(2-methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 171788186) has the molecular formula C18H16F3N5OS and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-(2-methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID171788186
Molecular FormulaC18H16F3N5OS
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Name2-(2-methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSc1ccccc1Nc1nc(N2CCNC(=O)C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H16F3N5OS/c1-28-14-5-3-2-4-13(14)24-17-11(9-22)12(18(19,20)21)8-15(25-17)26-7-6-23-16(27)10-26/h2-5,8H,6-7,10H2,1H3,(H,23,27)(H,24,25)
InChIKeyQCLBNNBNLNKBFB-UHFFFAOYSA-N
XLogP3.37
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.37
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-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 171788186) is 2-(2-methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is CSc1ccccc1Nc1nc(N2CCNC(=O)C2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-(2-methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is QCLBNNBNLNKBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5OS/c1-28-14-5-3-2-4-13(14)24-17-11(9-22)12(18(19,20)21)8-15(25-17)26-7-6-23-16(27)10-26/h2-5,8H,6-7,10H2,1H3,(H,23,27)(H,24,25).
What are the key properties of 2-(2-methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2-methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 407.42 g/mol, XLogP of 3.37, 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-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171788186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).