(S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide
PubChem CID
125369761
Structure
Molecular Formula
Synonyms
- 5F-App-pinaca
- FU-PX
- MJ9UWE9QAR
- 2365471-47-0
- (S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide
Molecular Weight
396.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2017-04-10
- Modify:2025-01-11
Chemical Structure Depiction
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C22H25FN4O2/c23-13-7-2-8-14-27-19-12-6-5-11-17(19)20(26-27)22(29)25-18(21(24)28)15-16-9-3-1-4-10-16/h1,3-6,9-12,18H,2,7-8,13-15H2,(H2,24,28)(H,25,29)/t18-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
OJTAHWMZBJRSIR-SFHVURJKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)C2=NN(C3=CC=CC=C32)CCCCCF
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C22H25FN4O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
2365471-47-0
- 5F-App-pinaca
- FU-PX
- MJ9UWE9QAR
- 2365471-47-0
- (S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide
- PX-2
- 1H-Indazole-3-carboxamide, N-((1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl)-1-(5-fluoropentyl)-
- N-((1R)-2-Amino-1-benzyl-2-oxo-ethyl)-1-(5-fluoropentyl)indazole-3-carboxamide
- N-((1S)-2-Amino-2-oxo-1-(phenylmethyl)ethyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide
- N-[(1S)-2-Amino-2-oxo-1-(phenylmethyl)ethyl]-1-(5-fluoropentyl)-1H-indazole-3-carboxamide
- 5-Fluoro-app-pinaca
- UNII-MJ9UWE9QAR
- DTXSID401344621
- NSC791536
- 5-FLUORO-APP-PINACA, S-ISOMER
- NSC-791536
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
396.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
396.19615422 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
396.19615422 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
90 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
541
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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 2016.09.28)
Instrument Name
HP 5890 Series II / HP 5965B (GC/IRD)
Technique
Vapor Phase
Source of Spectrum
Forensic Spectral Research
Source of Sample
Cayman Chemical Company
Catalog Number
<a href=https://www.caymanchem.com/product/16434>16434</a>
Lot Number
0461309-24
Copyright
Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxN-[(1S)-2-Amino-2-oxo-1-(phenylmethyl)ethyl]-1-(5-fluoropentyl)-1H-indazole-3-carboxamidehttps://comptox.epa.gov/dashboard/DTXSID401344621CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- SpectraBase5-Fluoro APP-PINACAhttps://spectrabase.com/spectrum/EZkgJF02fG5
- Wikipedia
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- NCBI
CONTENTS