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MrgprX2 antagonist-2

CAT: 0931-T40273Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T40273Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2642346-30-1
Target
MRGPR, Others
Related Pathways
GPCR/G Protein, Others
Bioactivity
MrgprX2 antagonist-2 is a potent antagonist of MrgprX2. It holds potential for investigating skin inflammatory disorders.
Smiles
CCN(C[C@@H](O)C(F)(F)F)C(=O)Nc1cc(Oc2cc(F)cc(F)c2)ccn1
Molecular Formula
C17H16F5N3O3
Molecular Weight
405.325
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MrgprX2 antagonist-2
CAS Number2642346-30-1
PubChem CID156737892
IUPAC Name3-[4-(3,5-difluorophenoxy)-2-pyridinyl]-1-ethyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
Molecular FormulaC17H16F5N3O3
Molecular Weight405.32
XLogP3
Topological Polar Surface Area74.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity501
SMILES
CCN(C[C@H](C(F)(F)F)O)C(=O)NC1=NC=CC(=C1)OC2=CC(=CC(=C2)F)F
InChI
InChI=1S/C17H16F5N3O3/c1-2-25(9-14(26)17(20,21)22)16(27)24-15-8-12(3-4-23-15)28-13-6-10(18)5-11(19)7-13/h3-8,14,26H,2,9H2,1H3,(H,23,24,27)/t14-/m1/s1
InChIKey
LLDJFKRONQQBRH-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of MrgprX2 antagonist-2
CAS: 2642346-30-1
CID: 156737892
Formula: C17H16F5N3O3
MW: 405.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.32
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass405.11118219
Monoisotopic Mass405.11118219
Topological Polar Surface Area74.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity501
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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