Metabolite LP-951757

Name
LP-951757
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
G2KAQ22E7R
CAS number
Not Available
Weight
Average: 517.89
Monoisotopic: 517.1128517
Chemical Formula
C24H19ClF3N5O3
InChI Key
KDVABMWWGATWDT-JOCHJYFZSA-N
InChI
InChI=1S/C24H19ClF3N5O3/c1-13-8-9-33(32-13)19-10-16(25)6-7-17(19)22(24(26,27)28)36-21-11-18(30-23(29)31-21)14-2-4-15(5-3-14)20(35)12-34/h2-11,22,34H,12H2,1H3,(H2,29,30,31)/t22-/m1/s1
IUPAC Name
1-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)-2-hydroxyethan-1-one
SMILES
CC1=NN(C=C1)C1=CC(Cl)=CC=C1[C@@H](OC1=CC(=NC(N)=N1)C1=CC=C(C=C1)C(=O)CO)C(F)(F)F
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0039 mg/mLALOGPS
logP4.77ALOGPS
logP4.67Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)13.77Chemaxon
pKa (Strongest Basic)4.53Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area116.15 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity128.51 m3·mol-1Chemaxon
Polarizability47.97 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon