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PF-06648671

CAT: 0931-T24621-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T24621-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1587727-31-8
Target
Others, Gamma-secretase
Related Pathways
Stem Cells, Proteases/Proteasome, Others, Neuroscience
Bioactivity
PF-06648671 is a γ-secretase modulator for the treatment of neurodegenerative and/or neurological disorders.
Smiles
C(F)(F)(F)C1=C(C=C(F)C(Cl)=C1)[C@@H]2O[C@]([C@H](C)N3C(=O)C=4N(CC3)C(=O)C(=CC4)N5C=NC(C)=C5)(CC2)[H]
Molecular Formula
C25H23ClF4N4O3
Molecular Weight
538.92
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-((S)-1-((2S,5R)-5-(4-chloro-5-fluoro-2-(trifluoromethyl)phenyl)tetrahydrofuran-2-yl)ethyl)-7-(4-methyl-1H-imidazol-1-yl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione
CAS Number1587727-31-8
PubChem CID73441910
IUPAC Name2-[(1S)-1-[(2S,5R)-5-[4-chloro-5-fluoro-2-(trifluoromethyl)phenyl]oxolan-2-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
Molecular FormulaC25H23ClF4N4O3
Molecular Weight538.9
XLogP4.2
Topological Polar Surface Area67.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity991
SMILES
CC1=CN(C=N1)C2=CC=C3C(=O)N(CCN3C2=O)[C@@H](C)[C@@H]4CC[C@@H](O4)C5=CC(=C(C=C5C(F)(F)F)Cl)F
InChI
InChI=1S/C25H23ClF4N4O3/c1-13-11-32(12-31-13)19-3-4-20-24(36)33(7-8-34(20)23(19)35)14(2)21-5-6-22(37-21)15-9-18(27)17(26)10-16(15)25(28,29)30/h3-4,9-12,14,21-22H,5-8H2,1-2H3/t14-,21-,22+/m0/s1
InChIKey
AKCDDYGYIGPEKL-JQOQJDEVSA-N
Chemical Structure
2D Structure
2D structure of 2-((S)-1-((2S,5R)-5-(4-chloro-5-fluoro-2-(trifluoromethyl)phenyl)tetrahydrofuran-2-yl)ethyl)-7-(4-methyl-1H-imidazol-1-yl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione
CAS: 1587727-31-8
CID: 73441910
Formula: C25H23ClF4N4O3
MW: 538.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.9
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass538.1394810
Monoisotopic Mass538.1394810
Topological Polar Surface Area67.7 Ų
Heavy Atom Count37
Formal Charge0
Complexity991
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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