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2-Keto Crizotinib 5mg

CAT: 0628-A21848-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A21848-5Size:5 mg
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CAS Number
1415558-82-5

Chemical Information

2-Keto Crizotinib
CAS Number1415558-82-5
PubChem CID131668046
IUPAC Name4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-2-one
Molecular FormulaC21H20Cl2FN5O2
Molecular Weight464.3
XLogP3
Topological Polar Surface Area95.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity635
SMILES
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNC(=O)C4)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
InChIKey
KLXFBZLBBBMWAI-YNODCEANSA-N
Chemical Structure
2D Structure
2D structure of 2-Keto Crizotinib
CAS: 1415558-82-5
CID: 131668046
Formula: C21H20Cl2FN5O2
MW: 464.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.3
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass463.0978084
Monoisotopic Mass463.0978084
Topological Polar Surface Area95.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity635
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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