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Cabotegravir Hydroxy Impurity

CAT: 1596-AR-C05652-02Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C05652-02Size:50 Units
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CAS Number
2883234-39-5
Synonyms
(S) -N- (2,4-difluorobenzyl) -9-hydroxy-2- (1-hydroxypropan-2-yl) -1,8-dioxo-1,8-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxamide; Cabotegravir impurity DP3
Molecular Formula
C19H17F2N3O5
Molecular Weight
405.36
API Name
Cabotegravir

Chemical Information

(S)-N-(2,4-difluorobenzyl)-9-hydroxy-2-(1-hydroxypropan-2-yl)-1,8-dioxo-1,8-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxamide
CAS Number2883234-39-5
PubChem CID177831153
IUPAC NameN-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-[(2S)-1-hydroxypropan-2-yl]-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
Molecular FormulaC19H17F2N3O5
Molecular Weight405.4
XLogP1.6
Topological Polar Surface Area110
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity810
SMILES
C[C@@H](CO)N1C=CN2C=C(C(=O)C(=C2C1=O)O)C(=O)NCC3=C(C=C(C=C3)F)F
InChI
InChI=1S/C19H17F2N3O5/c1-10(9-25)24-5-4-23-8-13(16(26)17(27)15(23)19(24)29)18(28)22-7-11-2-3-12(20)6-14(11)21/h2-6,8,10,25,27H,7,9H2,1H3,(H,22,28)/t10-/m0/s1
InChIKey
XAEZLYGEKSAZRU-JTQLQIEISA-N
Chemical Structure
2D Structure
2D structure of (S)-N-(2,4-difluorobenzyl)-9-hydroxy-2-(1-hydroxypropan-2-yl)-1,8-dioxo-1,8-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxamide
CAS: 2883234-39-5
CID: 177831153
Formula: C19H17F2N3O5
MW: 405.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.4
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass405.11362698
Monoisotopic Mass405.11362698
Topological Polar Surface Area110 Ų
Heavy Atom Count29
Formal Charge0
Complexity810
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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