1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid

C17H11F3N4O3 — CID 23295823

IUPAC1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESCc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cccc4)cc3n12
InChIInChI=1S/C17H11F3N4O3/c1-8-13(16(26)27)22-14-15(25)21-10-6-9(17(18,19)20)11(7-12(10)24(8)14)23-4-2-3-5-23/h2-7H,1H3,(H,21,25)(H,26,27)
InChIKeyJUDJBIMOQDKXSD-UHFFFAOYSA-N
MW376.29 g/mol
LogP2.99
Rot. Bonds2

About 1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid

1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (PubChem CID 23295823) has the molecular formula C17H11F3N4O3 and a molecular weight of 376.29 g/mol. Its IUPAC name is 1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
PubChem CID23295823
Molecular FormulaC17H11F3N4O3
Molecular Weight376.29 g/mol
Exact Mass376.08
IUPAC Name1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESCc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cccc4)cc3n12
InChIInChI=1S/C17H11F3N4O3/c1-8-13(16(26)27)22-14-15(25)21-10-6-9(17(18,19)20)11(7-12(10)24(8)14)23-4-2-3-5-23/h2-7H,1H3,(H,21,25)(H,26,27)
InChIKeyJUDJBIMOQDKXSD-UHFFFAOYSA-N
XLogP2.99
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-Formyl-pyrrol-1-yl)-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11223047
8-(3-Carboxy-pyrrol-1-yl)-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11350297
1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid
CID 11419149
4-Oxo-8-pyrrol-1-yl-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11451327
8-(3-Formyl-pyrrol-1-yl)-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 11774447
2-Carboxy-1-methyl-7-trifluoromethylimidazo[1,2-a]quinoxalin-4(5H)-one
CID 9839704
ethyl 1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
CID 9931055
methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
CID 15379902
ethyl 8-amino-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
CID 15817044
ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
CID 15817046
ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
CID 15817047
ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
CID 15817049

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (CID 23295823) is 1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is Cc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cccc4)cc3n12.
What is the InChIKey of 1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The InChIKey is JUDJBIMOQDKXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O3/c1-8-13(16(26)27)22-14-15(25)21-10-6-9(17(18,19)20)11(7-12(10)24(8)14)23-4-2-3-5-23/h2-7H,1H3,(H,21,25)(H,26,27).
What are the key properties of 1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid has a molecular weight of 376.29 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 23295823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).