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WQ3810

CAT: 0013-GTR19204902-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204902-01Size:25 mg
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Description
WQ3810
CAS Number
888032-58-4
Field of Research
Infectious Disease & Virology
Smiles
CC1=C2N (C=C (C (O) =O) C (=O) C2=CC (F) =C1N3CC (NC (C) C) C3) C4=C (F) C=C (F) C (N) =N4
Molecular Formula
C22H22F3N5O3
Molecular Weight
461.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

KPI-10 free base

has antibacterial activity; structure in first source

CAS Number888032-58-4
PubChem CID11676981
IUPAC Name1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-8-methyl-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylic acid
Molecular FormulaC22H22F3N5O3
Molecular Weight461.4
XLogP1.2
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity808
SMILES
CC1=C2C(=CC(=C1N3CC(C3)NC(C)C)F)C(=O)C(=CN2C4=C(C=C(C(=N4)N)F)F)C(=O)O
InChI
InChI=1S/C22H22F3N5O3/c1-9(2)27-11-6-29(7-11)18-10(3)17-12(4-14(18)23)19(31)13(22(32)33)8-30(17)21-16(25)5-15(24)20(26)28-21/h4-5,8-9,11,27H,6-7H2,1-3H3,(H2,26,28)(H,32,33)
InChIKey
MJMVUQNNSOBCGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of KPI-10 free base
CAS: 888032-58-4
CID: 11676981
Formula: C22H22F3N5O3
MW: 461.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.4
XLogP31.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass461.16747407
Monoisotopic Mass461.16747407
Topological Polar Surface Area112 Ų
Heavy Atom Count33
Formal Charge0
Complexity808
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T13346-01WQ3810
T13346L-01WQ3810 TFA

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