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MPGES1-IN-3 25mg

CAT: 0628-A20454-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A20454-25Size:25 mg
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CAS Number
1469976-70-2

Chemical Information

mPGES1-IN-3
CAS Number1469976-70-2
PubChem CID71766070
IUPAC Name2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
Molecular FormulaC24H16ClF5N4O3
Molecular Weight538.9
XLogP5.6
Topological Polar Surface Area77.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity828
SMILES
CN1C2=C(C=C(C3=C2OCCO3)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)F)N=C1NC5=C(C=CC=C5Cl)F
InChI
InChI=1S/C24H16ClF5N4O3/c1-34-19-17(32-23(34)33-18-15(25)3-2-4-16(18)27)10-14(20-21(19)37-6-5-36-20)22(35)31-13-8-11(24(28,29)30)7-12(26)9-13/h2-4,7-10H,5-6H2,1H3,(H,31,35)(H,32,33)
InChIKey
HOTSVKDMIYWWIY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of mPGES1-IN-3
CAS: 1469976-70-2
CID: 71766070
Formula: C24H16ClF5N4O3
MW: 538.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.9
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass538.0831089
Monoisotopic Mass538.0831089
Topological Polar Surface Area77.4 Ų
Heavy Atom Count37
Formal Charge0
Complexity828
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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