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GNE 9605 100mg

CAT: 0628-A14149-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A14149-100Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1536200-31-3

Chemical Information

Gne-9605
CAS Number1536200-31-3
PubChem CID76328936
IUPAC Name2-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
Molecular FormulaC17H20ClF4N7O
Molecular Weight449.8
XLogP2.8
Topological Polar Surface Area80.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity587
SMILES
CNC1=NC(=NC=C1C(F)(F)F)NC2=C(N(N=C2)[C@H]3CCN(C[C@@H]3F)C4COC4)Cl
InChI
InChI=1S/C17H20ClF4N7O/c1-23-15-10(17(20,21)22)4-24-16(27-15)26-12-5-25-29(14(12)18)13-2-3-28(6-11(13)19)9-7-30-8-9/h4-5,9,11,13H,2-3,6-8H2,1H3,(H2,23,24,26,27)/t11-,13-/m0/s1
InChIKey
PUXPEQJKNAWNQA-AAEUAGOBSA-N
Chemical Structure
2D Structure
2D structure of Gne-9605
CAS: 1536200-31-3
CID: 76328936
Formula: C17H20ClF4N7O
MW: 449.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.8
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass449.1353986
Monoisotopic Mass449.1353986
Topological Polar Surface Area80.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity587
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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