3-[6-Bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile | C19H10BrClFN5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)85YE
FormulaC19H10BrClFN5O
IUPAC InChI Key
OHQMEDBYNUAVNE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
IUPAC Name
Common Name3-[6-Bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
Canonical SMILES (Daylight)
Clc1cc(cc(c1)C#N)Oc1c(Br)ccc(c1F)Cc1n[nH]c2nnccc12
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID303951
ChemSpider ID24689553
ChEMBL ID 456649
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time3 days, 11:00:15 (hh:mm:ss)

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