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

C24H27FN4O2 — CID 170752968

IUPAC2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2C(=O)O)c2nc(N3CCCCC3)c(C)nc2c1
InChIInChI=1S/C24H27FN4O2/c1-14-11-18(15(2)26-20-8-7-17(25)13-19(20)24(30)31)22-21(12-14)27-16(3)23(28-22)29-9-5-4-6-10-29/h7-8,11-13,15,26H,4-6,9-10H2,1-3H3,(H,30,31)/t15-/m1/s1
InChIKeyGLWNIAPPZIFSDM-OAHLLOKOSA-N
MW422.50 g/mol
LogP5.25
Rot. Bonds5

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

2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid (PubChem CID 170752968) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid
PubChem CID170752968
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2C(=O)O)c2nc(N3CCCCC3)c(C)nc2c1
InChIInChI=1S/C24H27FN4O2/c1-14-11-18(15(2)26-20-8-7-17(25)13-19(20)24(30)31)22-21(12-14)27-16(3)23(28-22)29-9-5-4-6-10-29/h7-8,11-13,15,26H,4-6,9-10H2,1-3H3,(H,30,31)/t15-/m1/s1
InChIKeyGLWNIAPPZIFSDM-OAHLLOKOSA-N
XLogP5.25
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 170752961
(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethanamine
CID 170752965
2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521608
2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid
CID 177167719
2-[[(1R)-1-[2-cyano-3-(4-cyano-4-methylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521492
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
N-[(1R)-1-(2,7-dimethyl-3-morpholin-4-ylquinoxalin-5-yl)ethyl]-2-methylsulfonylaniline
CID 170752990
2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid
CID 172521604
2-[[(1R)-1-(3-fluoro-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971202
2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521852
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
2-[[(1R)-1-[2-cyano-3-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521451

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid (CID 170752968) is 2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid is Cc1cc([C@@H](C)Nc2ccc(F)cc2C(=O)O)c2nc(N3CCCCC3)c(C)nc2c1.
What is the InChIKey of 2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid?
The InChIKey is GLWNIAPPZIFSDM-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-14-11-18(15(2)26-20-8-7-17(25)13-19(20)24(30)31)22-21(12-14)27-16(3)23(28-22)29-9-5-4-6-10-29/h7-8,11-13,15,26H,4-6,9-10H2,1-3H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid?
2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid has a molecular weight of 422.50 g/mol, XLogP of 5.25, 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-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 170752968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).