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Trk-IN-3 1mg

CAT: 0628-A19298-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A19298-1Size:1 mg
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CAS Number
1873373-33-1

Chemical Information

6-Amino-5-((1S)-2,2-difluoro-4-(2-(4-(trifluoromethoxy)phenyl)acetyl)cyclopentyloxy)-N-methylnicotinamide
CAS Number1873373-33-1
PubChem CID118868365
IUPAC Name6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-N-methylpyridine-3-carboxamide
Molecular FormulaC20H19F5N4O4
Molecular Weight474.4
XLogP2.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity702
SMILES
CNC(=O)C1=CC(=C(N=C1)N)O[C@H]2CN(CC2(F)F)C(=O)CC3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C20H19F5N4O4/c1-27-18(31)12-7-14(17(26)28-8-12)32-15-9-29(10-19(15,21)22)16(30)6-11-2-4-13(5-3-11)33-20(23,24)25/h2-5,7-8,15H,6,9-10H2,1H3,(H2,26,28)(H,27,31)/t15-/m0/s1
InChIKey
FTAFQADCGCSJAH-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of 6-Amino-5-((1S)-2,2-difluoro-4-(2-(4-(trifluoromethoxy)phenyl)acetyl)cyclopentyloxy)-N-methylnicotinamide
CAS: 1873373-33-1
CID: 118868365
Formula: C20H19F5N4O4
MW: 474.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.4
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass474.13264591
Monoisotopic Mass474.13264591
Topological Polar Surface Area107 Ų
Heavy Atom Count33
Formal Charge0
Complexity702
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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