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SMYD2-IN-1 1mg

CAT: 0628-A19908-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A19908-1Size:1 mg
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CAS Number
2023788-96-5

Chemical Information

Smyd2-IN-1
CAS Number2023788-96-5
PubChem CID134410069
IUPAC Name(2R)-N-[2-[N-cyano-N'-[3-(difluoromethoxy)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethylpyrrolidine-2-carboxamide
Molecular FormulaC25H25Cl2F2N7O2
Molecular Weight564.4
XLogP5.2
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity946
SMILES
CCN(C1CN(N=C1C2=CC(=C(C=C2)Cl)Cl)C(=NC3=CC(=CC=C3)OC(F)F)NC#N)C(=O)[C@H]4CCCN4
InChI
InChI=1S/C25H25Cl2F2N7O2/c1-2-35(23(37)20-7-4-10-31-20)21-13-36(34-22(21)15-8-9-18(26)19(27)11-15)25(32-14-30)33-16-5-3-6-17(12-16)38-24(28)29/h3,5-6,8-9,11-12,20-21,24,31H,2,4,7,10,13H2,1H3,(H,32,33)/t20-,21?/m1/s1
InChIKey
VCBSBDOQSNRVOX-VQCQRNETSA-N
Chemical Structure
2D Structure
2D structure of Smyd2-IN-1
CAS: 2023788-96-5
CID: 134410069
Formula: C25H25Cl2F2N7O2
MW: 564.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.4
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass563.1414848
Monoisotopic Mass563.1414848
Topological Polar Surface Area105 Ų
Heavy Atom Count38
Formal Charge0
Complexity946
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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