Metabolite ENB577c

Name
ENB577c
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 576.649
Monoisotopic: 576.266045305
Chemical Formula
C31H34F2N6O3
InChI Key
SSYKOTIRVXJWQN-UHFFFAOYSA-N
InChI
InChI=1S/C31H34F2N6O3/c1-39(41)10-8-38(9-11-39)25-3-4-26(29(19-25)34-24-6-12-42-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
IUPAC Name
4-[4-({5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}carbamoyl)-3-[(oxan-4-yl)amino]phenyl]-1-methylpiperazin-1-ium-1-olate
SMILES
C[N+]1([O-])CCN(CC1)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]-227.92906
predicted
DeepCCS 1.0 (2019)
[M+H]+229.99663
predicted
DeepCCS 1.0 (2019)
[M+Na]+235.9097
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00459 mg/mLALOGPS
logP3.12ALOGPS
logP4.27Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)12.4Chemaxon
pKa (Strongest Basic)3.94Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area105.34 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity163.28 m3·mol-1Chemaxon
Polarizability60.67 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon