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

C17H6F10N4O — CID 169395448

IUPAC2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H6F10N4O/c18-14(19,16(23,24)17(25,26)27)10-3-6(1-2-9(10)15(20,21)22)11-7(4-28)12(30)31-13(32)8(11)5-29/h1-3H,(H3,30,31,32)
InChIKeyKDNHCYJYXUTDCY-UHFFFAOYSA-N
MW472.24 g/mol
LogP4.68
Rot. Bonds3

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

2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169395448) has the molecular formula C17H6F10N4O and a molecular weight of 472.24 g/mol. Its IUPAC name is 2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169395448
Molecular FormulaC17H6F10N4O
Molecular Weight472.24 g/mol
Exact Mass472.04
IUPAC Name2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H6F10N4O/c18-14(19,16(23,24)17(25,26)27)10-3-6(1-2-9(10)15(20,21)22)11-7(4-28)12(30)31-13(32)8(11)5-29/h1-3H,(H3,30,31,32)
InChIKeyKDNHCYJYXUTDCY-UHFFFAOYSA-N
XLogP4.68
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.24
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395780
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-(4-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393173
[5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid
CID 169395464
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
CID 169393283
2-amino-4-[4-(3,4-dichlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395599
2-amino-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393917
2-amino-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393028
2-amino-4-[3-(3-hydroxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393913
2-amino-4-(4-tert-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395684
2-amino-4-(3,4-dichloro-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394089

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169395448) is 2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is KDNHCYJYXUTDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F10N4O/c18-14(19,16(23,24)17(25,26)27)10-3-6(1-2-9(10)15(20,21)22)11-7(4-28)12(30)31-13(32)8(11)5-29/h1-3H,(H3,30,31,32).
What are the key properties of 2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 472.24 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169395448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).