Metabolite Ivosidenib M30 metabolite

Name

Ivosidenib M30 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 492.9
Monoisotopic: 492.1112943

Chemical Formula

C₂₄H₁₈ClFN₆O₃

InChI Key

UKRJTFLLAAYJMZ-UGKGYDQZSA-N

InChI

InChI=1S/C24H18ClFN6O3/c25-18-4-2-1-3-17(18)22(23(28)34)31(16-10-15(26)12-29-13-16)24(35)19-5-6-21(33)32(19)20-9-14(11-27)7-8-30-20/h1-4,7-10,12-13,19,22H,5-6H2,(H2,28,34)/t19-,22-/m0/s1

IUPAC Name

(2S)-2-(2-chlorophenyl)-2-{1-[(2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidin-2-yl]-N-(5-fluoropyridin-3-yl)formamido}acetamide

SMILES

[H][C@@](N(C(=O)[C@]1([H])CCC(=O)N1C1=NC=CC(=C1)C#N)C1=CC(F)=CN=C1)(C(N)=O)C1=C(Cl)C=CC=C1

Reactions

Ivosidenib

Ivosidenib M30 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-0060900000-fd18b2cbb488c0c6afac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0121900000-ee46ef2e5b8d17dd5423
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ow-0120900000-d11f80fc75c7621a9369
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-6110900000-5b3aa89fc65bd90a49a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dj-0910000000-044fdb205b5986c334cc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-9610200000-47dadbed3a00e0dd74c3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	200.94173	predicted	DeepCCS 1.0 (2019)
[M+H]+	202.83714	predicted	DeepCCS 1.0 (2019)
[M+Na]+	208.64699	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
logP	1.66	Chemaxon
pKa (Strongest Acidic)	12.15	Chemaxon
pKa (Strongest Basic)	1.81	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	133.28 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	123.16 m³·mol^-1	Chemaxon
Polarizability	45.7 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Ivosidenib M30 metabolite

Structure for Ivosidenib M30 metabolite

Collision Cross Sections (CCS)