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2-(6-cyano-3-(2,2-difluoro-2-(pyridin-2-yl)ethylamino)-2-oxopyrazin-1(2H)-yl)-N-((3-fluoropyridin-2-yl)methyl)acetamide

PubChem CID
9824657
Structure
2-(6-cyano-3-(2,2-difluoro-2-(pyridin-2-yl)ethylamino)-2-oxopyrazin-1(2H)-yl)-N-((3-fluoropyridin-2-yl)methyl)acetamide_small.png
2-(6-cyano-3-(2,2-difluoro-2-(pyridin-2-yl)ethylamino)-2-oxopyrazin-1(2H)-yl)-N-((3-fluoropyridin-2-yl)methyl)acetamide_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL143024
  • 2-(6-cyano-3-(2,2-difluoro-2-(pyridin-2-yl)ethylamino)-2-oxopyrazin-1(2H)-yl)-N-((3-fluoropyridin-2-yl)methyl)acetamide
  • XOGVYUCFQVCXEC-UHFFFAOYSA-N
  • DTXSID101106507
  • BDBM50123481
Molecular Weight
443.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-25
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(6-cyano-3-(2,2-difluoro-2-(pyridin-2-yl)ethylamino)-2-oxopyrazin-1(2H)-yl)-N-((3-fluoropyridin-2-yl)methyl)acetamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoropyridin-2-yl)methyl]acetamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C20H16F3N7O2/c21-14-4-3-7-25-15(14)10-27-17(31)11-30-13(8-24)9-28-18(19(30)32)29-12-20(22,23)16-5-1-2-6-26-16/h1-7,9H,10-12H2,(H,27,31)(H,28,29)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

XOGVYUCFQVCXEC-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC=NC(=C1)C(CNC2=NC=C(N(C2=O)CC(=O)NCC3=C(C=CC=N3)F)C#N)(F)F
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C20H16F3N7O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Pharos Ligand ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
443.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
443.13175726 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
443.13175726 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
123Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
823
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Gene Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

7.5 Chemical-Gene Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChEMBL Target Tree

9.2 EPA DSSTox Classification

9.3 PFAS and Fluorinated Organic Compounds in PubChem

9.4 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    6-Cyano-3-[[2,2-difluoro-2-(2-pyridinyl)ethyl]amino]-N-[(3-fluoro-2-pyridinyl)methyl]-2-oxo-1(2H)-pyrazineacetamide
    https://commonchemistry.cas.org/detail?cas_rn=312904-66-8
  2. EPA DSSTox
    6-Cyano-3-[[2,2-difluoro-2-(2-pyridinyl)ethyl]amino]-N-[(3-fluoro-2-pyridinyl)methyl]-2-oxo-1(2H)-pyrazineacetamide
    https://comptox.epa.gov/dashboard/DTXSID101106507
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  4. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    2-[6-Cyano-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(3-fluoro-pyridin-2-ylmethyl)-acetamide
    https://pharos.nih.gov/ligands/WVK6BJ4P8S67
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  7. PATENTSCOPE (WIPO)
CONTENTS