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DDR1-IN-6

CAT: 0607-BA8900-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8900-50Size:50 mg
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CAS Number
2416021-47-9
Form
A solid
Molecular Formula
C23H14F3N5O
Molecular Weight
433.39
Shipping Conditions
Blue ice
Storage Conditions
4°C, desiccated and protect from light.

Chemical Information

Ddr1-IN-6
CAS Number2416021-47-9
PubChem CID139030530
IUPAC Name7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
Molecular FormulaC23H14F3N5O
Molecular Weight433.4
XLogP5.3
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity736
SMILES
CC1=C(C2=C(C=C1)C(=NO2)NC3=CC=CC(=C3)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5
InChI
InChI=1S/C23H14F3N5O/c1-14-7-9-19-21(18(14)10-8-17-13-27-20-6-3-11-28-31(17)20)32-30-22(19)29-16-5-2-4-15(12-16)23(24,25)26/h2-7,9,11-13H,1H3,(H,29,30)
InChIKey
GDBAAUWGHRTFSE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ddr1-IN-6
CAS: 2416021-47-9
CID: 139030530
Formula: C23H14F3N5O
MW: 433.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.4
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass433.11504457
Monoisotopic Mass433.11504457
Topological Polar Surface Area68.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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