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LY-2940094 100mg

CAT: 0628-A19125-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A19125-100Size:100 mg
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CAS Number
1307245-86-8

Chemical Information

Ly-2940094

BTRX-246040 is under investigation in clinical trial NCT03193398 (BTRX-246040 Administered Once Daily to Patients With Major Depressive Disorder).

CAS Number1307245-86-8
PubChem CID52914971
IUPAC Name[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methanol
Molecular FormulaC22H23ClF2N4O2S
Molecular Weight481.0
XLogP3.1
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity672
SMILES
CC1=NN(C=C1CN2CCC3(CC2)C4=C(C=C(S4)Cl)C(CO3)(F)F)C5=C(C=CC=N5)CO
InChI
InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3
InChIKey
NKQHBJNRBKHUQR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ly-2940094
CAS: 1307245-86-8
CID: 52914971
Formula: C22H23ClF2N4O2S
MW: 481.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.0
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass480.1198312
Monoisotopic Mass480.1198312
Topological Polar Surface Area91.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity672
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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