Metabolite PF-06260182

Name

PF-06260182

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 464.32
Monoisotopic: 463.0978085

Chemical Formula

C₂₁H₂₀Cl₂FN₅O₂

InChI Key

KLXFBZLBBBMWAI-YNODCEANSA-N

InChI

InChI=1S/C21H20Cl2FN5O2/c1-11(19-15(22)2-3-16(24)20(19)23)31-17-6-12(8-27-21(17)25)13-9-28-29(10-13)14-4-5-26-18(30)7-14/h2-3,6,8-11,14H,4-5,7H2,1H3,(H2,25,27)(H,26,30)/t11-,14?/m1/s1

IUPAC Name

4-(4-{6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl}-1H-pyrazol-1-yl)piperidin-2-one

SMILES

[H][C@](C)(OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNC(=O)C1)C1=C(Cl)C=CC(F)=C1Cl

Reactions

Crizotinib

PF-06260182

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-e4515468eac8e3dce594
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0290600000-611a4041675ddff1e100
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03k9-0130900000-eebdb9a5c9e344a695f5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00e9-9770800000-6dd6caf306c528e29e07
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-11c0-0563900000-4b0cb01d6624a61c5dab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9132500000-025a8804f10014b38fa7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.83043	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.18843	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.28159	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 48061178

Predicted Properties

Property	Value	Source
Water Solubility	0.00719 mg/mL	ALOGPS
logP	3.81	ALOGPS
logP	3.01	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.84	Chemaxon
pKa (Strongest Basic)	5.83	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	95.06 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	128.34 m³·mol^-1	Chemaxon
Polarizability	45.66 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite PF-06260182

Structure for PF-06260182

Collision Cross Sections (CCS)