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Timapiprant sodium

CAT: 0013-GTR19202993-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19202993-01Size:2 mg
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Description
Timapiprant sodium
CAS Number
950688-14-9
Field of Research
Immunology & Inflammation, Pharmacology & Drug Discovery
Smiles
[Na].Cc1c (Cc2ccc3ccccc3n2) c2cc (F) ccc2n1CC (O) =O
Molecular Formula
C21H17FN2NaO2
Molecular Weight
371.367
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Timapiprant sodium
CAS Number950688-14-9
PubChem CID24743480
IUPAC Namesodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate
Molecular FormulaC21H16FN2NaO2
Molecular Weight370.4
Topological Polar Surface Area58
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity522
SMILES
CC1=C(C2=C(N1CC(=O)[O-])C=CC(=C2)F)CC3=NC4=CC=CC=C4C=C3.[Na+]
InChI
InChI=1S/C21H17FN2O2.Na/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26;/h2-10H,11-12H2,1H3,(H,25,26);/q;+1/p-1
InChIKey
XKRNYIKRDAGPQZ-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Timapiprant sodium
CAS: 950688-14-9
CID: 24743480
Formula: C21H16FN2NaO2
MW: 370.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass370.10935020
Monoisotopic Mass370.10935020
Topological Polar Surface Area58 Ų
Heavy Atom Count27
Formal Charge0
Complexity522
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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