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ACT-389949

CAT: 0127-BUP00479-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00479-02Size:5 mg
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CAS Number
1258417-54-7
Purity
=95%
Smiles
Cc1nc(C(=O)Nc2cnn(Cc3nc(co3)C(C)(F)F)n2)c(o1)-c1cccc(C)c1

Chemical Information

Act-389949

an FPR2 protein agonist with anti-inflammatory activity

CAS Number1258417-54-7
PubChem CID49834265
IUPAC NameN-[2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
Molecular FormulaC20H18F2N6O3
Molecular Weight428.4
XLogP3.5
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity644
SMILES
CC1=CC(=CC=C1)C2=C(N=C(O2)C)C(=O)NC3=NN(N=C3)CC4=NC(=CO4)C(C)(F)F
InChI
InChI=1S/C20H18F2N6O3/c1-11-5-4-6-13(7-11)18-17(24-12(2)31-18)19(29)26-15-8-23-28(27-15)9-16-25-14(10-30-16)20(3,21)22/h4-8,10H,9H2,1-3H3,(H,26,27,29)
InChIKey
PBTWPEDVIMHJEO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Act-389949
CAS: 1258417-54-7
CID: 49834265
Formula: C20H18F2N6O3
MW: 428.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.4
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass428.14084478
Monoisotopic Mass428.14084478
Topological Polar Surface Area112 Ų
Heavy Atom Count31
Formal Charge0
Complexity644
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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