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Lp-PLA2 -IN-1 10mg

CAT: 0628-A12168-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A12168-10Size:10 mg
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CAS Number
1420367-28-7

Chemical Information

Lp-PLA2-IN-1
CAS Number1420367-28-7
PubChem CID71236597
IUPAC Name8-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
Molecular FormulaC21H17F5N4O3
Molecular Weight468.4
XLogP3.4
Topological Polar Surface Area67.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity780
SMILES
CN1CCCN2C1=CC(=NC2=O)OCC3=CC(=C(C(=C3)F)OC4=CN=C(C=C4)C(F)(F)F)F
InChI
InChI=1S/C21H17F5N4O3/c1-29-5-2-6-30-18(29)9-17(28-20(30)31)32-11-12-7-14(22)19(15(23)8-12)33-13-3-4-16(27-10-13)21(24,25)26/h3-4,7-10H,2,5-6,11H2,1H3
InChIKey
QJIGPJZJKXZSNF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lp-PLA2-IN-1
CAS: 1420367-28-7
CID: 71236597
Formula: C21H17F5N4O3
MW: 468.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.4
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass468.12208123
Monoisotopic Mass468.12208123
Topological Polar Surface Area67.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity780
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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