Metabolite ENB477

Name
ENB477
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 477.539
Monoisotopic: 477.22089226
Chemical Formula
C26H27F2N6O
InChI Key
ZSAGIULVZYIUQW-UHFFFAOYSA-O
InChI
InChI=1S/C26H26F2N6O/c1-33-6-8-34(9-7-33)20-3-4-21(23(29)15-20)26(35)30-25-22-13-16(2-5-24(22)31-32-25)10-17-11-18(27)14-19(28)12-17/h2-5,11-15,25H,6-10,29H2,1H3,(H,30,35)/p+1
IUPAC Name
4-[3-amino-4-({5-[(3,5-difluorophenyl)methyl]-3H-indazol-3-yl}carbamoyl)phenyl]-1-methylpiperazin-1-ium
SMILES
[H][N+]1(C)CCN(CC1)C1=CC=C(C(=O)NC2N=NC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(N)=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.77806
predicted
DeepCCS 1.0 (2019)
[M+H]+211.17363
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.13663
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00132 mg/mLALOGPS
logP1.75ALOGPS
logP5.39Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)12.55Chemaxon
pKa (Strongest Basic)7.82Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area87.52 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity146.31 m3·mol-1Chemaxon
Polarizability49.59 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon