2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile

C20H16F3N7O2S — CID 4580332

IUPAC2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile
SMILESN#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1C#N
InChIInChI=1S/C20H16F3N7O2S/c21-20(22,23)16-3-1-2-4-17(16)33(31,32)30-9-7-29(8-10-30)19-15(12-26)13(5-6-24)14(11-25)18(27)28-19/h1-4H,5,7-10H2,(H2,27,28)
InChIKeyPKDRYHILPKZOTD-UHFFFAOYSA-N
MW475.46 g/mol
LogP2.00
Rot. Bonds4

About 2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile

2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile (PubChem CID 4580332) has the molecular formula C20H16F3N7O2S and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile
PubChem CID4580332
Molecular FormulaC20H16F3N7O2S
Molecular Weight475.46 g/mol
Exact Mass475.10
IUPAC Name2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile
SMILESN#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1C#N
InChIInChI=1S/C20H16F3N7O2S/c21-20(22,23)16-3-1-2-4-17(16)33(31,32)30-9-7-29(8-10-30)19-15(12-26)13(5-6-24)14(11-25)18(27)28-19/h1-4H,5,7-10H2,(H2,27,28)
InChIKeyPKDRYHILPKZOTD-UHFFFAOYSA-N
XLogP2.00
TPSA150.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 8689830
2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17399192
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 43605303
2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 17452952
N-pyridin-2-yl-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazin-3-amine
CID 50947239
3-phenyl-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine
CID 42110742
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
1-(2,3-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 6735011
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
1-(2,4-difluorophenyl)sulfonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 134017145
2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid
CID 132972742

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile (CID 4580332) is 2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile is N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1C#N.
What is the InChIKey of 2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile?
The InChIKey is PKDRYHILPKZOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2S/c21-20(22,23)16-3-1-2-4-17(16)33(31,32)30-9-7-29(8-10-30)19-15(12-26)13(5-6-24)14(11-25)18(27)28-19/h1-4H,5,7-10H2,(H2,27,28).
What are the key properties of 2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile?
2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile has a molecular weight of 475.46 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(cyanomethyl)-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 4580332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).