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Lorlatinib impurity-1

CAT: 0013-GTR19281223-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19281223-02Size:50 mg
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Description
Lorlatinib impurity-1 (Compound 4) is an intermediate used in the synthesis of Lorlatinib.
CAS Number
1455009-85-4
Smiles
C (NC) C=1C (=C (C#N) N (C) N1) C=2C=C (O[C@H] (C) C3=C (C (O) =O) C=CC (F) =C3) C (N) =NC2
Molecular Formula
C21H21FN6O3
Molecular Weight
424.44
Notes
For research use only.

Chemical Information

PF-06895751
CAS Number1455009-85-4
PubChem CID89816280
IUPAC Name2-[(1R)-1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
Molecular FormulaC21H21FN6O3
Molecular Weight424.4
XLogP-0.9
Topological Polar Surface Area139
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity675
SMILES
C[C@H](C1=C(C=CC(=C1)F)C(=O)O)OC2=C(N=CC(=C2)C3=C(N(N=C3CNC)C)C#N)N
InChI
InChI=1S/C21H21FN6O3/c1-11(15-7-13(22)4-5-14(15)21(29)30)31-18-6-12(9-26-20(18)24)19-16(10-25-2)27-28(3)17(19)8-23/h4-7,9,11,25H,10H2,1-3H3,(H2,24,26)(H,29,30)/t11-/m1/s1
InChIKey
IFEPJAKXCDYTOK-LLVKDONJSA-N
Chemical Structure
2D Structure
2D structure of PF-06895751
CAS: 1455009-85-4
CID: 89816280
Formula: C21H21FN6O3
MW: 424.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.4
XLogP3-0.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass424.16591672
Monoisotopic Mass424.16591672
Topological Polar Surface Area139 Ų
Heavy Atom Count31
Formal Charge0
Complexity675
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CS-EO-02671N-Nitroso Lorlatinib impurity-4
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CS-O-59447Lorlatinib-d6
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