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

C20H11F3N4O2 — CID 169393727

IUPAC2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(COc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C20H11F3N4O2/c21-15-5-12(6-16(22)18(15)23)29-9-10-1-3-11(4-2-10)17-13(7-24)19(26)27-20(28)14(17)8-25/h1-6H,9H2,(H3,26,27,28)
InChIKeyJCXSCSHCJQFGEE-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.36
Rot. Bonds4

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

2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169393727) has the molecular formula C20H11F3N4O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile
PubChem CID169393727
Molecular FormulaC20H11F3N4O2
Molecular Weight396.33 g/mol
Exact Mass396.08
IUPAC Name2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(COc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C20H11F3N4O2/c21-15-5-12(6-16(22)18(15)23)29-9-10-1-3-11(4-2-10)17-13(7-24)19(26)27-20(28)14(17)8-25/h1-6H,9H2,(H3,26,27,28)
InChIKeyJCXSCSHCJQFGEE-UHFFFAOYSA-N
XLogP3.36
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[4-[(3,5-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393733
2-amino-6-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393056
2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393716
2-amino-4-[4-(methoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394967
2-amino-4-[4-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394954
2-amino-6-oxo-4-[4-(propoxymethyl)phenyl]-1H-pyridine-3,5-dicarbonitrile
CID 169393597
2-amino-4-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395911
2-amino-6-oxo-4-[2-(4-phenylmethoxyphenyl)phenyl]-1H-pyridine-3,5-dicarbonitrile
CID 169394120
2-amino-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394421
2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393728
2-amino-4-[4-(2-hydroxyethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394289
2-amino-4-[4-[(2-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393713

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile (CID 169393727) is 2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(COc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is JCXSCSHCJQFGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4O2/c21-15-5-12(6-16(22)18(15)23)29-9-10-1-3-11(4-2-10)17-13(7-24)19(26)27-20(28)14(17)8-25/h1-6H,9H2,(H3,26,27,28).
What are the key properties of 2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile?
2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 396.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169393727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).