Metabolite N-desmethylbetrixaban

Name

N-desmethylbetrixaban

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

P4V8YJ0A0N

CAS number

Not Available

Weight

Average: 437.88
Monoisotopic: 437.1254672

Chemical Formula

C₂₂H₂₀ClN₅O₃

InChI Key

WPIREPCQDPQVJB-UHFFFAOYSA-N

InChI

InChI=1S/C22H20ClN5O3/c1-25-20(24)13-3-5-14(6-4-13)21(29)27-18-9-8-16(31-2)11-17(18)22(30)28-19-10-7-15(23)12-26-19/h3-12H,1-2H3,(H2,24,25)(H,27,29)(H,26,28,30)

IUPAC Name

N-(5-chloropyridin-2-yl)-5-methoxy-2-[4-(N-methylcarbamimidoyl)benzamido]benzamide

SMILES

CNC(=N)C1=CC=C(C=C1)C(=O)NC1=CC=C(OC)C=C1C(=O)NC1=CC=C(Cl)C=N1

Reactions

Betrixaban

N-desmethylbetrixaban

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0902000000-01ddd386afc8f328fdf3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udr-0730900000-0ebb74cf07bdd7994050
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bu0-0900500000-ea706e5d90a3dcff2936
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kcr-4352900000-c85b4ee1b62a15934060
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0910100000-169c2c35029063576dc2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-9521200000-3d25e9d4483ae5a6e2b9

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.8266	predicted	DeepCCS 1.0 (2019)
[M+H]+	201.1846	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.37497	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 11483098

Predicted Properties

Property	Value	Source
Water Solubility	0.017 mg/mL	ALOGPS
logP	2.69	ALOGPS
logP	3.18	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.86	Chemaxon
pKa (Strongest Basic)	10.97	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	116.2 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	133 m³·mol^-1	Chemaxon
Polarizability	45.65 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N-desmethylbetrixaban

Structure for N-desmethylbetrixaban

Collision Cross Sections (CCS)