Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 16:16:35 UTC
Update Date2021-09-24 16:16:35 UTC
HMDB IDHMDB0304835
Secondary Accession NumbersNone
Metabolite Identification
Common NameBelzutifan
DescriptionBased on a literature review very few articles have been published on 3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile.
Structure
Thumb
Synonyms
ValueSource
3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulphonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrileGenerator
Chemical FormulaC17H12F3NO4S
Average Molecular Weight383.34
Monoisotopic Molecular Weight383.043913533
IUPAC Name3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
Traditional Name3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)C1=CC=C(OC2=CC(=CC(F)=C2)C#N)C2=C1[C@H](O)[C@H](F)[C@@H]2F
InChI Identifier
InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1
InChI KeyLOMMPXLFBTZENJ-ZACQAIPSSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.49ALOGPS
logP1.88ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)12.53ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area87.39 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity85.82 m³·mol⁻¹ChemAxon
Polarizability33.4 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+182.28932859911
AllCCS[M+H-H2O]+179.57132859911
AllCCS[M+Na]+185.51232859911
AllCCS[M+NH4]+184.79532859911
AllCCS[M-H]-176.56732859911
AllCCS[M+Na-2H]-175.76432859911
AllCCS[M+HCOO]-175.0232859911
DeepCCS[M+H]+178.73730932474
DeepCCS[M-H]-176.34130932474
DeepCCS[M-2H]-209.61130932474
DeepCCS[M+Na]+184.88630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Belzutifan 10V, Negative-QTOFsplash10-001i-0009000000-8a73cd867799672a9c262021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Belzutifan 20V, Negative-QTOFsplash10-0019-2916000000-bcd1f4a41b3ee79111592021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Belzutifan 40V, Negative-QTOFsplash10-004r-9332000000-50d2412a4845bdb894622021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Belzutifan 10V, Positive-QTOFsplash10-001i-0009000000-903484d4c9c21c50c00c2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Belzutifan 20V, Positive-QTOFsplash10-001i-0109000000-d310f7e756797ed257912021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Belzutifan 40V, Positive-QTOFsplash10-000i-0249000000-613921935447226120062021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59053536
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available