Metabolite ENB577b

Name
ENB577b
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 577.656
Monoisotopic: 577.273321757
Chemical Formula
C31H35F2N6O3
InChI Key
RSYJOGVPJYVAAG-UHFFFAOYSA-O
InChI
InChI=1S/C31H34F2N6O3/c1-38-8-9-39(18-29(38)40)24-3-4-25(28(17-24)34-23-6-10-42-11-7-23)31(41)35-30-26-15-19(2-5-27(26)36-37-30)12-20-13-21(32)16-22(33)14-20/h2-5,13-17,23,29,34,40H,6-12,18H2,1H3,(H2,35,36,37,41)/p+1
IUPAC Name
4-[4-({5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}carbamoyl)-3-[(oxan-4-yl)amino]phenyl]-2-hydroxy-1-methylpiperazin-1-ium
SMILES
[H][N+]1(C)CCN(CC1O)C1=CC=C(C(=O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-232.05177
predicted
DeepCCS 1.0 (2019)
[M+H]+234.01546
predicted
DeepCCS 1.0 (2019)
[M+Na]+239.92824
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00339 mg/mLALOGPS
logP2.69ALOGPS
logP5.03Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)12.34Chemaxon
pKa (Strongest Basic)6.44Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area106.95 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity173.28 m3·mol-1Chemaxon
Polarizability61.34 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon