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SB1-G-187 50mg

CAT: 0628-A24098-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A24098-50Size:50 mg
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CAS Number
2769753-18-4

Chemical Information

N-[4-[[4-[3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CAS Number2769753-18-4
PubChem CID163196234
IUPAC NameN-[4-[[4-[3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
Molecular FormulaC52H54F3N9O10
Molecular Weight1022.0
XLogP3.2
Topological Polar Surface Area215
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count23
Heavy Atom Count74
Formal Charge0
Complexity2020
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C(F)(F)F)C#CC7=CN=C8N7N=CC=C8
InChI
InChI=1S/C52H54F3N9O10/c1-34-8-9-36(29-35(34)11-13-39-31-57-44-7-3-16-58-64(39)44)48(67)59-38-12-10-37(41(30-38)52(53,54)55)32-62-21-19-61(20-22-62)18-4-23-71-25-27-73-28-26-72-24-17-56-46(66)33-74-43-6-2-5-40-47(43)51(70)63(50(40)69)42-14-15-45(65)60-49(42)68/h2-3,5-10,12,16,29-31,42H,4,14-15,17-28,32-33H2,1H3,(H,56,66)(H,59,67)(H,60,65,68)
InChIKey
HKRYQLKHNCVSRZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[4-[[4-[3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CAS: 2769753-18-4
CID: 163196234
Formula: C52H54F3N9O10
MW: 1022.0
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight1022.0
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count23
Exact Mass1021.39457344
Monoisotopic Mass1021.39457344
Topological Polar Surface Area215 Ų
Heavy Atom Count74
Formal Charge0
Complexity2020
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes