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ELND006

CAT: 0013-GTR19208443-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208443-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ELND006
CAS Number
1333990-84-3
Field of Research
Neuroscience, Protein Biochemistry, Stem Cell & Developmental Biology
Smiles
S (=O) (=O) (N1[C@@H] (C=2C (C=3C1=CC (F) =C (F) C3) =NNC2) C4CC4) C5=CC=C (C (F) (F) F) C=C5
Molecular Formula
C20H14F5N3O2S
Molecular Weight
455.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Elnd-006

gamma secretase inhibitor; structure in first source

CAS Number1333990-84-3
PubChem CID53308121
IUPAC Name(4R)-4-cyclopropyl-7,8-difluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
Molecular FormulaC20H14F5N3O2S
Molecular Weight455.4
XLogP4
Topological Polar Surface Area74.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity779
SMILES
C1CC1[C@@H]2C3=C(C4=CC(=C(C=C4N2S(=O)(=O)C5=CC=C(C=C5)C(F)(F)F)F)F)NN=C3
InChI
InChI=1S/C20H14F5N3O2S/c21-15-7-13-17(8-16(15)22)28(19(10-1-2-10)14-9-26-27-18(13)14)31(29,30)12-5-3-11(4-6-12)20(23,24)25/h3-10,19H,1-2H2,(H,26,27)/t19-/m1/s1
InChIKey
XODSHWXKSMPDRP-LJQANCHMSA-N
Chemical Structure
2D Structure
2D structure of Elnd-006
CAS: 1333990-84-3
CID: 53308121
Formula: C20H14F5N3O2S
MW: 455.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.4
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass455.07268868
Monoisotopic Mass455.07268868
Topological Polar Surface Area74.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity779
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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