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PW0787

CAT: 0931-T9452-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T9452-05Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2624131-45-7
Target
GPCR
Related Pathways
GPCR/G Protein, Endocrinology/Hormones
Purity
0.9852
Bioactivity
PW0787 is a potent, selective, orally active, and brain-penetrant GPR52 agonist (EC50=135 nM) .
Smiles
OCCNC(=O)c1cccc2N(CCc12)c1cc(Cc2cc(F)cc(c2)C(F)(F)F)ncn1
Molecular Formula
C23H20F4N4O2
Molecular Weight
460.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(6-(3-fluoro-5-(trifluoromethyl)benzyl)pyrimidin-4-yl)-N-(2-hydroxyethyl)indoline-4-carboxamide
CAS Number2624131-45-7
PubChem CID155977949
IUPAC Name1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
Molecular FormulaC23H20F4N4O2
Molecular Weight460.4
XLogP3.8
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity667
SMILES
C1CN(C2=CC=CC(=C21)C(=O)NCCO)C3=NC=NC(=C3)CC4=CC(=CC(=C4)F)C(F)(F)F
InChI
InChI=1S/C23H20F4N4O2/c24-16-9-14(8-15(11-16)23(25,26)27)10-17-12-21(30-13-29-17)31-6-4-18-19(2-1-3-20(18)31)22(33)28-5-7-32/h1-3,8-9,11-13,32H,4-7,10H2,(H,28,33)
InChIKey
OLNVWBLTVAPNME-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(6-(3-fluoro-5-(trifluoromethyl)benzyl)pyrimidin-4-yl)-N-(2-hydroxyethyl)indoline-4-carboxamide
CAS: 2624131-45-7
CID: 155977949
Formula: C23H20F4N4O2
MW: 460.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.4
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass460.15223854
Monoisotopic Mass460.15223854
Topological Polar Surface Area78.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity667
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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