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

C18H18F3N5O2S — CID 171788227

IUPAC2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccccc1Nc1nc(N2CCNCC2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H18F3N5O2S/c1-29(27,28)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)
InChIKeyJCTQVWBNNHAWOR-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.53
Rot. Bonds4

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

2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 171788227) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID171788227
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccccc1Nc1nc(N2CCNCC2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H18F3N5O2S/c1-29(27,28)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)
InChIKeyJCTQVWBNNHAWOR-UHFFFAOYSA-N
XLogP2.53
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 171788227) is 2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is CS(=O)(=O)c1ccccc1Nc1nc(N2CCNCC2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JCTQVWBNNHAWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-29(27,28)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-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 425.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171788227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).