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LGX 818-d6

CAT: 0572-TRC-L397652-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L397652-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2413673-31-9
Synonyms
Trideuteriomethyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(trideuteriomethylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate; LGX 818-d6
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])OC(=O)N[C@@H](C)CNc1nccc(n1)c2cn(nc2c3cc(Cl)cc(NS(=O)(=O)C([2H])([2H])[2H])c3F)C(C)C
Molecular Formula
C22 D6 H21 Cl F N7 O4 S
Molecular Weight
546.048
InChI
InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1/i4D3,5D3
Additionnal Information
IUPAC name: trideuteriomethyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(trideuteriomethylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
Shipping Conditions
Room Temperature

Chemical Information

trideuteriomethyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(trideuteriomethylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CAS Number2413673-31-9
PubChem CID169442914
IUPAC Nametrideuteriomethyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(trideuteriomethylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
Molecular FormulaC22H27ClFN7O4S
Molecular Weight546.0
XLogP2.7
Topological Polar Surface Area149
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity836
SMILES
[2H]C([2H])([2H])OC(=O)N[C@@H](C)CNC1=NC=CC(=N1)C2=CN(N=C2C3=C(C(=CC(=C3)Cl)NS(=O)(=O)C([2H])([2H])[2H])F)C(C)C
InChI
InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1/i4D3,5D3
InChIKey
CMJCXYNUCSMDBY-XUFBCBAQSA-N
Chemical Structure
2D Structure
2D structure of trideuteriomethyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(trideuteriomethylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CAS: 2413673-31-9
CID: 169442914
Formula: C22H27ClFN7O4S
MW: 546.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.0
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass545.1894399
Monoisotopic Mass545.1894399
Topological Polar Surface Area149 Ų
Heavy Atom Count36
Formal Charge0
Complexity836
Isotope Atom Count6
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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