Metabolite ENB547

Name
ENB547
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 547.63
Monoisotopic: 547.262757073
Chemical Formula
C30H33F2N6O2
InChI Key
SKXAZUOZHANICG-UHFFFAOYSA-O
InChI
InChI=1S/C30H32F2N6O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27-26(16-19)29(37-36-27)35-30(39)25-3-2-24(38-9-7-33-8-10-38)18-28(25)34-23-5-11-40-12-6-23/h1-4,14-18,23,33-34H,5-13H2,(H2,35,36,37,39)/p+1
IUPAC Name
N-[2-({5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}carbamoyl)-5-(piperazin-1-yl)phenyl]oxan-4-aminium
SMILES
FC1=CC(CC2=CC=C3NN=C(NC(=O)C4=CC=C(C=C4[NH2+]C4CCOCC4)N4CCNCC4)C3=C2)=CC(F)=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-222.40953
predicted
DeepCCS 1.0 (2019)
[M+H]+224.8051
predicted
DeepCCS 1.0 (2019)
[M+Na]+230.71764
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00179 mg/mLALOGPS
logP2.74ALOGPS
logP5.02Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)12.4Chemaxon
pKa (Strongest Basic)8.85Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area98.89 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity165.58 m3·mol-1Chemaxon
Polarizability58.48 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon