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

C20H11F3N4O2 — CID 169393715

IUPAC2-amino-6-oxo-4-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccccc1COc1ccc(F)c(F)c1F
InChIInChI=1S/C20H11F3N4O2/c21-14-5-6-15(18(23)17(14)22)29-9-10-3-1-2-4-11(10)16-12(7-24)19(26)27-20(28)13(16)8-25/h1-6H,9H2,(H3,26,27,28)
InChIKeyPRRLDLPGXRSMPI-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.36
Rot. Bonds4

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

2-amino-6-oxo-4-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169393715) has the molecular formula C20H11F3N4O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 2-amino-6-oxo-4-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-oxo-4-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile
PubChem CID169393715
Molecular FormulaC20H11F3N4O2
Molecular Weight396.33 g/mol
Exact Mass396.08
IUPAC Name2-amino-6-oxo-4-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccccc1COc1ccc(F)c(F)c1F
InChIInChI=1S/C20H11F3N4O2/c21-14-5-6-15(18(23)17(14)22)29-9-10-3-1-2-4-11(10)16-12(7-24)19(26)27-20(28)13(16)8-25/h1-6H,9H2,(H3,26,27,28)
InChIKeyPRRLDLPGXRSMPI-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-oxo-4-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-oxo-4-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile (CID 169393715) is 2-amino-6-oxo-4-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-oxo-4-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-oxo-4-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccccc1COc1ccc(F)c(F)c1F.
What is the InChIKey of 2-amino-6-oxo-4-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is PRRLDLPGXRSMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4O2/c21-14-5-6-15(18(23)17(14)22)29-9-10-3-1-2-4-11(10)16-12(7-24)19(26)27-20(28)13(16)8-25/h1-6H,9H2,(H3,26,27,28).
What are the key properties of 2-amino-6-oxo-4-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile?
2-amino-6-oxo-4-[2-[(2,3,4-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-[2-[(2,3,4-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169393715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).