Metabolite Apixaban M2 metabolite

Name

Apixaban M2 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

SJ0XFQ18OA

CAS number

Not Available

Weight

Average: 445.479
Monoisotopic: 445.175004241

Chemical Formula

C₂₄H₂₃N₅O₄

InChI Key

HGHLWAZFIGRAOT-UHFFFAOYSA-N

InChI

InChI=1S/C24H23N5O4/c25-23(32)21-19-12-14-28(16-6-4-15(5-7-16)27-13-2-1-3-20(27)31)24(33)22(19)29(26-21)17-8-10-18(30)11-9-17/h4-11,30H,1-3,12-14H2,(H2,25,32)

IUPAC Name

1-(4-hydroxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide

SMILES

NC(=O)C1=NN(C2=C1CCN(C1=CC=C(C=C1)N1CCCCC1=O)C2=O)C1=CC=C(O)C=C1

Reactions

Apixaban

Apixaban M2 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0000900000-c5619e02dc604a42d5d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-0001900000-370129bc60e3dca1d665
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-23599563ca4ba65d026c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-1003900000-7083b22d2937895a540c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0g2a-0016900000-cf8a953aa7e87f2a0024
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uki-0139400000-091930add6260ea352aa

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	230.3343148	predicted	DarkChem Lite v0.1.0
[M-H]-	208.25969	predicted	DeepCCS 1.0 (2019)
[M+H]+	231.7870148	predicted	DarkChem Lite v0.1.0
[M+H]+	210.61769	predicted	DeepCCS 1.0 (2019)
[M+Na]+	230.9968148	predicted	DarkChem Lite v0.1.0
[M+Na]+	216.71083	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8379441
ChEMBL: CHEMBL3549903

Predicted Properties

Property	Value	Source
Water Solubility	0.2 mg/mL	ALOGPS
logP	2.09	ALOGPS
logP	1.68	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.26	Chemaxon
pKa (Strongest Basic)	-1.6	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	121.76 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	122.42 m³·mol^-1	Chemaxon
Polarizability	47.57 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Apixaban M2 metabolite

Structure for Apixaban M2 metabolite

Collision Cross Sections (CCS)