Metabolite M6 (ivacaftor-carboxylate)

Name

M6 (ivacaftor-carboxylate)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

38WUF8D79H

CAS number

Not Available

Weight

Average: 422.481
Monoisotopic: 422.184171945

Chemical Formula

C₂₄H₂₆N₂O₅

InChI Key

JYPYTFLCNPMVBC-UHFFFAOYSA-N

InChI

InChI=1S/C24H26N2O5/c1-23(2,3)15-10-16(24(4,5)22(30)31)19(27)11-18(15)26-21(29)14-12-25-17-9-7-6-8-13(17)20(14)28/h6-12,27H,1-5H3,(H,25,28)(H,26,29)(H,30,31)

IUPAC Name

2-[5-tert-butyl-2-hydroxy-4-(4-oxo-1,4-dihydroquinoline-3-amido)phenyl]-2-methylpropanoic acid

SMILES

CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C(O)=O

Reactions

Ivacaftor

M6 (ivacaftor-carboxylate)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-0908600000-feb8c85dea41f0ff4f27
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0200900000-e33d4241e986a856ae7b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0709000000-f288bf3e295038bc14bd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01r6-0309000000-b8369a40857117e5c92d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0avv-1209000000-9c876a5b5e6448787ef8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1923000000-92a09ce7506cc6322e43

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	210.154693	predicted	DarkChem Lite v0.1.0
[M-H]-	198.55185	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.665193	predicted	DarkChem Lite v0.1.0
[M+H]+	200.9474	predicted	DeepCCS 1.0 (2019)
[M+Na]+	211.642893	predicted	DarkChem Lite v0.1.0
[M+Na]+	207.0922	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 28600221
ZINC: ZINC000091301849

Predicted Properties

Property	Value	Source
Water Solubility	0.00511 mg/mL	ALOGPS
logP	3.68	ALOGPS
logP	4.95	Chemaxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.06	Chemaxon
pKa (Strongest Basic)	-0.95	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	115.73 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	120.4 m³·mol^-1	Chemaxon
Polarizability	45.34 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite M6 (ivacaftor-carboxylate)

Structure for M6 (ivacaftor-carboxylate)

Collision Cross Sections (CCS)