Metabolite M1 telotristat

Name
M1 telotristat
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 502.93
Monoisotopic: 502.1495715
Chemical Formula
C24H22ClF3N6O
InChI Key
NHICBDRWNHPOIO-JOCHJYFZSA-N
InChI
InChI=1S/C24H22ClF3N6O/c1-14-9-11-34(33-14)20-12-17(25)6-7-18(20)22(24(26,27)28)35-21-13-19(31-23(30)32-21)16-4-2-15(3-5-16)8-10-29/h2-7,9,11-13,22H,8,10,29H2,1H3,(H2,30,31,32)/t22-/m1/s1
IUPAC Name
4-[4-(2-aminoethyl)phenyl]-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine
SMILES
CC1=NN(C=C1)C1=CC(Cl)=CC=C1[C@@H](OC1=CC(=NC(N)=N1)C1=CC=C(CCN)C=C1)C(F)(F)F
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00278 mg/mLALOGPS
logP5.38ALOGPS
logP5.34Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)16.06Chemaxon
pKa (Strongest Basic)9.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area104.87 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity129.63 m3·mol-1Chemaxon
Polarizability48.29 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon