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Iclepertin

CAT: 0127-BUP02852-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02852-03Size:25 mg
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CAS Number
1421936-85-7
Synonyms
BI-425809
Purity
=98%
Smiles
[H][C@@]12C[C@@]1(CN(C2)C(=O)c1cc(ccc1O[C@H](C)C(F)(F)F)S(C)(=O)=O)c1cc(on1)C(F)(F)F

Chemical Information

Iclepertin

Iclepertin is under investigation in clinical trial NCT05211947 (A Study to Test Long-term Safety of Iclepertin in People With Schizophrenia Who Took Part in a Previous CONNEX Study).

CAS Number1421936-85-7
PubChem CID155259577
IUPAC Name[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[(1R,5R)-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
Molecular FormulaC20H18F6N2O5S
Molecular Weight512.4
XLogP3.5
Topological Polar Surface Area98.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity907
SMILES
C[C@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2C[C@@H]3C[C@@]3(C2)C4=NOC(=C4)C(F)(F)F
InChI
InChI=1S/C20H18F6N2O5S/c1-10(19(21,22)23)32-14-4-3-12(34(2,30)31)5-13(14)17(29)28-8-11-7-18(11,9-28)15-6-16(33-27-15)20(24,25)26/h3-6,10-11H,7-9H2,1-2H3/t10-,11+,18+/m1/s1
InChIKey
MYHDQTVHHMSLEF-DDBGAENHSA-N
Chemical Structure
2D Structure
2D structure of Iclepertin
CAS: 1421936-85-7
CID: 155259577
Formula: C20H18F6N2O5S
MW: 512.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight512.4
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass512.08406182
Monoisotopic Mass512.08406182
Topological Polar Surface Area98.1 Ų
Heavy Atom Count34
Formal Charge0
Complexity907
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
RG-A262419-01Iclepertin

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