2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid

C26H22F3N5O7 — CID 15840186

IUPAC2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESCCOC(=O)c1cccc(NC(=O)NCc2ccn(-c3cc4c(cc3C(F)(F)F)[nH]c(=O)c(=O)n4CC(=O)O)c2)c1
InChIInChI=1S/C26H22F3N5O7/c1-2-41-24(39)15-4-3-5-16(8-15)31-25(40)30-11-14-6-7-33(12-14)19-10-20-18(9-17(19)26(27,28)29)32-22(37)23(38)34(20)13-21(35)36/h3-10,12H,2,11,13H2,1H3,(H,32,37)(H,35,36)(H2,30,31,40)
InChIKeyMAEGSWBPNOKENQ-UHFFFAOYSA-N
MW573.48 g/mol
LogP3.08
Rot. Bonds8

About 2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid

2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (PubChem CID 15840186) has the molecular formula C26H22F3N5O7 and a molecular weight of 573.48 g/mol. Its IUPAC name is 2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
PubChem CID15840186
Molecular FormulaC26H22F3N5O7
Molecular Weight573.48 g/mol
Exact Mass573.15
IUPAC Name2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESCCOC(=O)c1cccc(NC(=O)NCc2ccn(-c3cc4c(cc3C(F)(F)F)[nH]c(=O)c(=O)n4CC(=O)O)c2)c1
InChIInChI=1S/C26H22F3N5O7/c1-2-41-24(39)15-4-3-5-16(8-15)31-25(40)30-11-14-6-7-33(12-14)19-10-20-18(9-17(19)26(27,28)29)32-22(37)23(38)34(20)13-21(35)36/h3-10,12H,2,11,13H2,1H3,(H,32,37)(H,35,36)(H2,30,31,40)
InChIKeyMAEGSWBPNOKENQ-UHFFFAOYSA-N
XLogP3.08
TPSA164.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic 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

ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate
CID 22097100
ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 18369189
ethyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3733924
2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
CID 67676196
2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
CID 22100145
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate
CID 23739414
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
ethyl 3-(2-bromoethylcarbamoylamino)benzoate
CID 11324499
ethyl 3-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
CID 20951432
ethyl 3-[[4-[(2-carbamoyl-4-pyridinyl)oxy]phenyl]methylcarbamoylamino]benzoate
CID 142886643

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (CID 15840186) is 2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is CCOC(=O)c1cccc(NC(=O)NCc2ccn(-c3cc4c(cc3C(F)(F)F)[nH]c(=O)c(=O)n4CC(=O)O)c2)c1.
What is the InChIKey of 2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The InChIKey is MAEGSWBPNOKENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O7/c1-2-41-24(39)15-4-3-5-16(8-15)31-25(40)30-11-14-6-7-33(12-14)19-10-20-18(9-17(19)26(27,28)29)32-22(37)23(38)34(20)13-21(35)36/h3-10,12H,2,11,13H2,1H3,(H,32,37)(H,35,36)(H2,30,31,40).
What are the key properties of 2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid has a molecular weight of 573.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 15840186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).