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AMG-3969 1mg

CAT: 0628-A21562-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A21562-1Size:1 mg
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CAS Number
1361224-53-4

Chemical Information

2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol
CAS Number1361224-53-4
PubChem CID73053709
IUPAC Name2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
Molecular FormulaC21H20F6N4O3S
Molecular Weight522.5
XLogP3.1
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity901
SMILES
CC#C[C@H]1CN(CCN1C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)C3=CN=C(C=C3)N
InChI
InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1
InChIKey
SIFKNECWLVONIH-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of 2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol
CAS: 1361224-53-4
CID: 73053709
Formula: C21H20F6N4O3S
MW: 522.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Exact Mass522.11603066
Monoisotopic Mass522.11603066
Topological Polar Surface Area108 Ų
Heavy Atom Count35
Formal Charge0
Complexity901
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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