2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

C20H11F3N4O3S — CID 169394074

IUPAC2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H11F3N4O3S/c21-20(22,23)11-6-7-16(31(29,30)12-4-2-1-3-5-12)13(8-11)17-14(9-24)18(26)27-19(28)15(17)10-25/h1-8H,(H3,26,27,28)
InChIKeyVOVMFIVRWIPIJR-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.22
Rot. Bonds3

About 2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169394074) has the molecular formula C20H11F3N4O3S and a molecular weight of 444.39 g/mol. Its IUPAC name is 2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169394074
Molecular FormulaC20H11F3N4O3S
Molecular Weight444.39 g/mol
Exact Mass444.05
IUPAC Name2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H11F3N4O3S/c21-20(22,23)11-6-7-16(31(29,30)12-4-2-1-3-5-12)13(8-11)17-14(9-24)18(26)27-19(28)15(17)10-25/h1-8H,(H3,26,27,28)
InChIKeyVOVMFIVRWIPIJR-UHFFFAOYSA-N
XLogP3.22
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(5-tert-butyl-2-chlorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394090
2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395964
2-amino-4-[4-iodo-2-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395484
2-amino-4-[2,4-difluoro-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395774
2-amino-4-(2-bromophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393004
2-amino-4-(2-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393002
2-amino-4-[4-(4-methylphenyl)sulfonylphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395284
2-amino-4-(4-fluoro-2-phenoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395977
2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395448
2-amino-4-(3-fluoro-2-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395877
2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395735
2-amino-4-(3-bromo-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393150

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169394074) is 2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is VOVMFIVRWIPIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4O3S/c21-20(22,23)11-6-7-16(31(29,30)12-4-2-1-3-5-12)13(8-11)17-14(9-24)18(26)27-19(28)15(17)10-25/h1-8H,(H3,26,27,28).
What are the key properties of 2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 444.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169394074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).