Metabolite M2 Metabolite, Tezacaftor

Name

M2 Metabolite, Tezacaftor

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

SPY6P23P6A

CAS number

Not Available

Weight

Average: 534.488
Monoisotopic: 534.161385642

Chemical Formula

C₂₆H₂₅F₃N₂O₇

InChI Key

YZMJWDVWMSBXMZ-OAHLLOKOSA-N

InChI

InChI=1S/C26H25F3N2O7/c1-24(2,23(35)36)21-8-13-7-17(16(27)10-18(13)31(21)11-15(33)12-32)30-22(34)25(5-6-25)14-3-4-19-20(9-14)38-26(28,29)37-19/h3-4,7-10,15,32-33H,5-6,11-12H2,1-2H3,(H,30,34)(H,35,36)/t15-/m1/s1

IUPAC Name

2-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropaneamido]-1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-1H-indol-2-yl}-2-methylpropanoic acid

SMILES

[H][C@](O)(CO)CN1C2=CC(F)=C(NC(=O)C3(CC3)C3=CC4=C(OC(F)(F)O4)C=C3)C=C2C=C1C(C)(C)C(O)=O

Reactions

Tezacaftor

M1 Metabolite, Tezacaftor, M2 Metabolite, Tezacaftor, and M5 metabolite, Tezacaftor

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0030090000-ef0d353c9126d73e1ff3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0159-0000950000-0a93a70a24c82c726aa1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-007a-1600590000-c2150cc70bbf10ab654f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0400930000-ca52af3aeae10134fa89
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aec-2000910000-95773777e6a32949435d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00u2-1023910000-0570298aba7a57810e64

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	222.71611	predicted	DeepCCS 1.0 (2019)
[M+H]+	224.89568	predicted	DeepCCS 1.0 (2019)
[M+Na]+	230.80899	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 81368386

Predicted Properties

Property	Value	Source
Water Solubility	0.0102 mg/mL	ALOGPS
logP	3.17	ALOGPS
logP	4.5	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.02	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	130.25 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	125.47 m³·mol^-1	Chemaxon
Polarizability	51.35 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite M2 Metabolite, Tezacaftor

Structure for M2 Metabolite, Tezacaftor

Collision Cross Sections (CCS)