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452105-33-8,MFCD09835575
Catalog No.:AA00DF0F

452105-33-8 | 5-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

Pack Size
Purity
Availability
Price(USD)
Quantity
  
250mg
95%
1 week  
$85.00   $60.00
- +
1g
95%
1 week  
$227.00   $159.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA00DF0F
Chemical Name:
5-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CAS Number:
452105-33-8
Molecular Formula:
C16H13FN2O3
Molecular Weight:
300.2844
MDL Number:
MFCD09835575
SMILES:
Fc1ccc2c(c1)C(=Cc1[nH]c(c(c1C)C(=O)O)C)C(=O)N2
Properties
Computed Properties
 
Complexity:
522  
Covalently-Bonded Unit Count:
1  
Defined Bond Stereocenter Count:
1  
Heavy Atom Count:
22  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
3  
Rotatable Bond Count:
2  
XLogP3:
2.1  

Downstream Synthesis Route

[1]Journaloflabelledcompoundsandradiopharmaceuticals,2009,vol.52,p.360-365

[2]Patent:CN106047338,2018,B.Locationinpatent:Paragraph0038;0055;0056

[3]AngewandteChemie-InternationalEdition,2013,vol.52,p.8551-8556    Angew.Chem.,2013,vol.125,p.8713-8718,6

[4]JournaloftheAmericanChemicalSociety,2018,vol.140,p.5882-5885

[5]Patent:CN109293638,2019,A.Locationinpatent:Paragraph0014;0015

[6]Patent:CN109485639,2019,A.Locationinpatent:Paragraph0032;0051;0053;0062;0068;0070

452105-33-8    1450752-97-2   
N-(2-(3-(but-3-ynyl)-3H-diazirin-3-yl)ethyl)-5-((Z)-(5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide 

[1]AngewandteChemie-InternationalEdition,2013,vol.52,p.8551-8556    Angew.Chem.,2013,vol.125,p.8713-8718,6

[1]CurrentPatentAssignee:DANA-FARBERCANCERINSTITUTE-WO2018/98280,2018,A1Locationinpatent:Page/Pagecolumn149

Literature

Title: Virtual screening and further development of novel ALK inhibitors.

Journal: Bioorganic & medicinal chemistry 20110515

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SDS
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Tags:452105-33-8 Molecular Formula|452105-33-8 MDL|452105-33-8 SMILES|452105-33-8 5-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid