2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid

C20H20FN3O3S — CID 170752961

IUPAC2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2C(=O)O)c2nc(S(C)=O)c(C)nc2c1
InChIInChI=1S/C20H20FN3O3S/c1-10-7-14(18-17(8-10)23-12(3)19(24-18)28(4)27)11(2)22-16-6-5-13(21)9-15(16)20(25)26/h5-9,11,22H,1-4H3,(H,25,26)/t11-,28?/m1/s1
InChIKeyRZELWRSEVINOAJ-XQSUJFPPSA-N
MW401.46 g/mol
LogP3.99
Rot. Bonds5

About 2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid

2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid (PubChem CID 170752961) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid
PubChem CID170752961
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2C(=O)O)c2nc(S(C)=O)c(C)nc2c1
InChIInChI=1S/C20H20FN3O3S/c1-10-7-14(18-17(8-10)23-12(3)19(24-18)28(4)27)11(2)22-16-6-5-13(21)9-15(16)20(25)26/h5-9,11,22H,1-4H3,(H,25,26)/t11-,28?/m1/s1
InChIKeyRZELWRSEVINOAJ-XQSUJFPPSA-N
XLogP3.99
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 170752968
2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid
CID 177167719
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
CID 177167296
2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 171839401
2-[[(1R)-1-(2-cyano-7-methyl-3-pyridin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521216
2-[1-[3-(4,4-dimethylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethylamino]benzoic acid
CID 170173709
6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 172521045
2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521608
2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methylpyrazol-3-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521431
2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172522147
2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521331

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid (CID 170752961) is 2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid is Cc1cc([C@@H](C)Nc2ccc(F)cc2C(=O)O)c2nc(S(C)=O)c(C)nc2c1.
What is the InChIKey of 2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid?
The InChIKey is RZELWRSEVINOAJ-XQSUJFPPSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-10-7-14(18-17(8-10)23-12(3)19(24-18)28(4)27)11(2)22-16-6-5-13(21)9-15(16)20(25)26/h5-9,11,22H,1-4H3,(H,25,26)/t11-,28?/m1/s1.
What are the key properties of 2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid?
2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid has a molecular weight of 401.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 170752961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).