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JNJ-67569762

CAT: 0931-T39955Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T39955Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2380313-26-6
Target
Others, Beta-Secretase
Related Pathways
Others, Neuroscience
Bioactivity
JNJ-67569762 is a selective BACE1 inhibitor targeting the S3 pocket (IC 50 = 2.7 nM) .
Smiles
CCS(=O)(=O)[C@]1(C)CC[C@](CF)(N=C1N)c1cc(NC(=O)c2cc3OC(F)(F)Oc3cn2)ccc1F |c:12|
Molecular Formula
C22H22F4N4O5S
Molecular Weight
530.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
CAS Number2380313-26-6
PubChem CID156612914
IUPAC NameN-[3-[(2S,5R)-6-amino-5-ethylsulfonyl-2-(fluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-2,2-difluoro-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
Molecular FormulaC22H22F4N4O5S
Molecular Weight530.5
XLogP2.7
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity995
SMILES
CCS(=O)(=O)[C@@]1(CC[C@@](N=C1N)(CF)C2=C(C=CC(=C2)NC(=O)C3=NC=C4C(=C3)OC(O4)(F)F)F)C
InChI
InChI=1S/C22H22F4N4O5S/c1-3-36(32,33)20(2)6-7-21(11-23,30-19(20)27)13-8-12(4-5-14(13)24)29-18(31)15-9-16-17(10-28-15)35-22(25,26)34-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H2,27,30)(H,29,31)/t20-,21-/m1/s1
InChIKey
NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Chemical Structure
2D Structure
2D structure of N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
CAS: 2380313-26-6
CID: 156612914
Formula: C22H22F4N4O5S
MW: 530.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.5
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass530.12470364
Monoisotopic Mass530.12470364
Topological Polar Surface Area141 Ų
Heavy Atom Count36
Formal Charge0
Complexity995
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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