1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid

C25H19F3N6O4 — CID 15817053

IUPAC1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]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(-n4ccc(CNC(=O)Nc5ccccc5)c4)cc3n12
InChIInChI=1S/C25H19F3N6O4/c1-13-20(23(36)37)32-21-22(35)31-17-9-16(25(26,27)28)18(10-19(17)34(13)21)33-8-7-14(12-33)11-29-24(38)30-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,31,35)(H,36,37)(H2,29,30,38)
InChIKeyLCMGTZVQMFKSHL-UHFFFAOYSA-N
MW524.46 g/mol
LogP4.31
Rot. Bonds5

About 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid

1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (PubChem CID 15817053) has the molecular formula C25H19F3N6O4 and a molecular weight of 524.46 g/mol. Its IUPAC name is 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
PubChem CID15817053
Molecular FormulaC25H19F3N6O4
Molecular Weight524.46 g/mol
Exact Mass524.14
IUPAC Name1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]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(-n4ccc(CNC(=O)Nc5ccccc5)c4)cc3n12
InChIInChI=1S/C25H19F3N6O4/c1-13-20(23(36)37)32-21-22(35)31-17-9-16(25(26,27)28)18(10-19(17)34(13)21)33-8-7-14(12-33)11-29-24(38)30-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,31,35)(H,36,37)(H2,29,30,38)
InChIKeyLCMGTZVQMFKSHL-UHFFFAOYSA-N
XLogP4.31
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (CID 15817053) is 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]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-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]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(-n4ccc(CNC(=O)Nc5ccccc5)c4)cc3n12.
What is the InChIKey of 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The InChIKey is LCMGTZVQMFKSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O4/c1-13-20(23(36)37)32-21-22(35)31-17-9-16(25(26,27)28)18(10-19(17)34(13)21)33-8-7-14(12-33)11-29-24(38)30-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,31,35)(H,36,37)(H2,29,30,38).
What are the key properties of 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid has a molecular weight of 524.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 15817053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).