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DDR1-IN-5

CAT: 0607-BA8902-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8902-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2416022-90-5
Form
A solid
Molecular Formula
C22H13F3N6O
Molecular Weight
434.37
Shipping Conditions
Blue ice
Storage Conditions
4°C, desiccated and protect from light.

Chemical Information

Ddr1-IN-5
CAS Number2416022-90-5
PubChem CID146522931
IUPAC Name7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine
Molecular FormulaC22H13F3N6O
Molecular Weight434.4
XLogP4.2
Topological Polar Surface Area81.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity738
SMILES
CC1=C(C2=C(C=C1)C(=NO2)NC3=CN=CC(=C3)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5
InChI
InChI=1S/C22H13F3N6O/c1-13-4-6-18-20(17(13)7-5-16-12-27-19-3-2-8-28-31(16)19)32-30-21(18)29-15-9-14(10-26-11-15)22(23,24)25/h2-4,6,8-12H,1H3,(H,29,30)
InChIKey
LGHRUPKASNQBFS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ddr1-IN-5
CAS: 2416022-90-5
CID: 146522931
Formula: C22H13F3N6O
MW: 434.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.4
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass434.11029355
Monoisotopic Mass434.11029355
Topological Polar Surface Area81.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity738
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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