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GSK2194069 50mg

CAT: 0628-A21827-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A21827-50Size:50 mg
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CAS Number
1332331-08-4

Chemical Information

Gsk2194069

a beta-ketoacyl reductase inhibitor; structure in first source

CAS Number1332331-08-4
PubChem CID67376285
IUPAC Name4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
Molecular FormulaC25H24N4O3
Molecular Weight428.5
XLogP3.2
Topological Polar Surface Area78.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity773
SMILES
C1CN(C[C@@H]1CC2=NNC(=O)N2C3=CC=C(C=C3)C4=CC5=C(C=C4)OC=C5)C(=O)C6CC6
InChI
InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
InChIKey
AQTPWCUIYUOEMG-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of Gsk2194069
CAS: 1332331-08-4
CID: 67376285
Formula: C25H24N4O3
MW: 428.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.5
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass428.18484064
Monoisotopic Mass428.18484064
Topological Polar Surface Area78.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity773
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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