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Befiradol fumarate

CAT: 0931-T69938-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69938-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
208110-65-0
Target
Others
Related Pathways
Others
Bioactivity
Befiradol fumarate is a highly selective and potent 5-HT1A receptor agonist potentially for the treatment of drug-induced dyskinesia in patients with Parkinson's disease.
Smiles
OC(=O)\C=C\C(O)=O.Cc1ccc(CNCC2(F)CCN(CC2)C(=O)c2ccc(F)c(Cl)c2)nc1
Molecular Formula
C24H26ClF2N3O5
Molecular Weight
509.93
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Befiradol fumarate
CAS Number208110-65-0
PubChem CID10229295
IUPAC Name(E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
Molecular FormulaC24H26ClF2N3O5
Molecular Weight509.9
Topological Polar Surface Area120
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity621
SMILES
CC1=CN=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C20H22ClF2N3O.C4H4O4/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15;5-3(6)1-2-4(7)8/h2-5,10-11,24H,6-9,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
HCRQBLXXJOROBP-WLHGVMLRSA-N
Chemical Structure
2D Structure
2D structure of Befiradol fumarate
CAS: 208110-65-0
CID: 10229295
Formula: C24H26ClF2N3O5
MW: 509.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass509.1529050
Monoisotopic Mass509.1529050
Topological Polar Surface Area120 Ų
Heavy Atom Count35
Formal Charge0
Complexity621
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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