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H3B-6545 25mg

CAT: 0628-A20100-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A20100-25Size:25 mg
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CAS Number
2052130-80-8

Chemical Information

(E)-N,N-dimethyl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide
CAS Number2052130-80-8
PubChem CID124091040
IUPAC Name(E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide
Molecular FormulaC30H29F4N5O2
Molecular Weight567.6
XLogP6.3
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity906
SMILES
CN(C)C(=O)/C=C/CNCCOC1=NC=C(C=C1)/C(=C(/CC(F)(F)F)\C2=CC=CC=C2)/C3=CC4=C(NN=C4C=C3)F
InChI
InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24-
InChIKey
JPFTZIJTXCHJNE-HMOQVRKWSA-N
Chemical Structure
2D Structure
2D structure of (E)-N,N-dimethyl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide
CAS: 2052130-80-8
CID: 124091040
Formula: C30H29F4N5O2
MW: 567.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.6
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass567.22573783
Monoisotopic Mass567.22573783
Topological Polar Surface Area83.1 Ų
Heavy Atom Count41
Formal Charge0
Complexity906
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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