3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid

C46H36F4N6O5 — CID 158040611

IUPAC3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid
SMILESCN(Cc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C23H18F3N3O3.C23H18FN3O2/c1-12-3-2-8-29(12)21-20(27-16-6-4-13(22(30)31)10-17(16)28-21)19-11-14-9-15(23(24,25)26)5-7-18(14)32-19;1-27(14-15-5-3-2-4-6-15)22-21(16-7-10-18(24)11-8-16)25-19-12-9-17(23(28)29)13-20(19)26-22/h4-7,9-12H,2-3,8H2,1H3,(H,30,31);2-13H,14H2,1H3,(H,28,29)/t12-;/m0./s1
InChIKeyFIHQMGKINBAIBW-YDALLXLXSA-N
MW828.82 g/mol
LogP10.52
Rot. Bonds8

About 3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid

3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid (PubChem CID 158040611) has the molecular formula C46H36F4N6O5 and a molecular weight of 828.82 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid
PubChem CID158040611
Molecular FormulaC46H36F4N6O5
Molecular Weight828.82 g/mol
Exact Mass828.27
IUPAC Name3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid
SMILESCN(Cc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C23H18F3N3O3.C23H18FN3O2/c1-12-3-2-8-29(12)21-20(27-16-6-4-13(22(30)31)10-17(16)28-21)19-11-14-9-15(23(24,25)26)5-7-18(14)32-19;1-27(14-15-5-3-2-4-6-15)22-21(16-7-10-18(24)11-8-16)25-19-12-9-17(23(28)29)13-20(19)26-22/h4-7,9-12H,2-3,8H2,1H3,(H,30,31);2-13H,14H2,1H3,(H,28,29)/t12-;/m0./s1
InChIKeyFIHQMGKINBAIBW-YDALLXLXSA-N
XLogP10.52
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.82
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid with MolForge

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Related Compounds

2-(Benzofuran-2-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991488
2-(5-Fluorobenzofuran-2-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991663
2-(Benzofuran-2-yl)-3-(cyclopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991750
2-(1-benzofuran-2-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
CID 57520023
3-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid
CID 57520024
2-(5-Fluoro-1-benzofuran-2-yl)-3-(6-methoxy-1,2,3,4-tetrahydroquinolin-1-yl)quinoxaline-6-carboxylic acid
CID 57520108
2-(5-Chloro-1-benzofuran-2-yl)-3-(6-fluoro-1,2,3,4-tetrahydroquinolin-1-yl)quinoxaline-6-carboxylic acid
CID 57520109
2-(5-chloro-1-benzofuran-2-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
CID 57520110
3-(5-fluorobenzofuran-2-yl)-N-methyl-N-(propan-2-yl)-7-(1H-tetrazol-5-yl)quinoxalin-2-amine
CID 60171601
2-(Benzo[d]oxazol-2-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 60198403
(S)-2-(6-fluorobenzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid
CID 60198405
3-[Methyl(propan-2-yl)amino]-2-(5-phenylfuran-2-yl)quinoxaline-6-carboxylic acid
CID 60198534

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid (CID 158040611) is 3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid is CN(Cc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid?
The InChIKey is FIHQMGKINBAIBW-YDALLXLXSA-N. The full InChI is InChI=1S/C23H18F3N3O3.C23H18FN3O2/c1-12-3-2-8-29(12)21-20(27-16-6-4-13(22(30)31)10-17(16)28-21)19-11-14-9-15(23(24,25)26)5-7-18(14)32-19;1-27(14-15-5-3-2-4-6-15)22-21(16-7-10-18(24)11-8-16)25-19-12-9-17(23(28)29)13-20(19)26-22/h4-7,9-12H,2-3,8H2,1H3,(H,30,31);2-13H,14H2,1H3,(H,28,29)/t12-;/m0./s1.
What are the key properties of 3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid?
3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid has a molecular weight of 828.82 g/mol, XLogP of 10.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 158040611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).