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GSK3395879 100mg

CAT: 0628-A19861-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A19861-100Size:100 mg
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CAS Number
2215852-91-6

Chemical Information

4-(((3S,4R)-1-((2-cyano-4-(trifluoromethyl)phenyl)sulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl)oxy)-2-fluorobenzonitrile
CAS Number2215852-91-6
PubChem CID134367627
IUPAC Name2-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
Molecular FormulaC20H15F4N3O5S
Molecular Weight485.4
XLogP1.5
Topological Polar Surface Area143
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity923
SMILES
C1[C@@H]([C@@](CN1S(=O)(=O)C2=C(C=C(C=C2)C(F)(F)F)C#N)(CO)O)OC3=CC(=C(C=C3)C#N)F
InChI
InChI=1S/C20H15F4N3O5S/c21-16-6-15(3-1-12(16)7-25)32-18-9-27(10-19(18,29)11-28)33(30,31)17-4-2-14(20(22,23)24)5-13(17)8-26/h1-6,18,28-29H,9-11H2/t18-,19+/m0/s1
InChIKey
RAYCYIKGBWRQBC-RBUKOAKNSA-N
Chemical Structure
2D Structure
2D structure of 4-(((3S,4R)-1-((2-cyano-4-(trifluoromethyl)phenyl)sulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl)oxy)-2-fluorobenzonitrile
CAS: 2215852-91-6
CID: 134367627
Formula: C20H15F4N3O5S
MW: 485.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.4
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass485.06685441
Monoisotopic Mass485.06685441
Topological Polar Surface Area143 Ų
Heavy Atom Count33
Formal Charge0
Complexity923
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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