Metabolite Sitagliptin Unnamed Metabolite

Name
Sitagliptin Unnamed Metabolite
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 451.329
Monoisotopic: 451.107908341
Chemical Formula
C17H15F6N5O3
InChI Key
LOUOOLZWRNNEOY-SECBINFHSA-N
InChI
InChI=1S/C17H15F6N5O3/c18-10-6-12(20)11(19)4-8(10)3-9(24-16(30)31)5-14(29)27-1-2-28-13(7-27)25-26-15(28)17(21,22)23/h4,6,9,24H,1-3,5,7H2,(H,30,31)/t9-/m1/s1
IUPAC Name
[(2R)-4-oxo-4-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
SMILES
OC(=O)N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-59fc7b9dafe21b7cb775
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0k9i-1106900000-f08ffedea659f2c06b0c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kai-0002900000-2db203c49953b6e99acd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-4209600000-87d32ad0107bf9262842
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0963300000-6c4ce44f64cdfb445047
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2933000000-8a53ff467e6fc22a8e4e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.56688
predicted
DeepCCS 1.0 (2019)
[M+H]+188.96245
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.87497
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0218 mg/mLALOGPS
logP1.94ALOGPS
logP1.55Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.39Chemaxon
pKa (Strongest Basic)0.66Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area100.35 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity93.79 m3·mol-1Chemaxon
Polarizability35.84 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon