ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate

C27H24F3N5O6 — CID 18369189

IUPACethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccn(-c3cc4nc(C(=O)OCC)c(=O)[nH]c4cc3C(F)(F)F)c2)cc1
InChIInChI=1S/C27H24F3N5O6/c1-3-40-24(37)16-5-7-17(8-6-16)32-26(39)31-13-15-9-10-35(14-15)21-12-20-19(11-18(21)27(28,29)30)34-23(36)22(33-20)25(38)41-4-2/h5-12,14H,3-4,13H2,1-2H3,(H,34,36)(H2,31,32,39)
InChIKeyQUWDUIAOFQGSGJ-UHFFFAOYSA-N
MW571.51 g/mol
LogP4.41
Rot. Bonds8

About ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate

ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate (PubChem CID 18369189) has the molecular formula C27H24F3N5O6 and a molecular weight of 571.51 g/mol. Its IUPAC name is ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
PubChem CID18369189
Molecular FormulaC27H24F3N5O6
Molecular Weight571.51 g/mol
Exact Mass571.17
IUPAC Nameethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccn(-c3cc4nc(C(=O)OCC)c(=O)[nH]c4cc3C(F)(F)F)c2)cc1
InChIInChI=1S/C27H24F3N5O6/c1-3-40-24(37)16-5-7-17(8-6-16)32-26(39)31-13-15-9-10-35(14-15)21-12-20-19(11-18(21)27(28,29)30)34-23(36)22(33-20)25(38)41-4-2/h5-12,14H,3-4,13H2,1-2H3,(H,34,36)(H2,31,32,39)
InChIKeyQUWDUIAOFQGSGJ-UHFFFAOYSA-N
XLogP4.41
TPSA144.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.51
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate with MolForge

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Related Compounds

ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 162548160
2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
CID 15840186
ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 18369255
ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 10062508
ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate
CID 22097100
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate
CID 22100213
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate
CID 18369213
ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
CID 108892768
ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 18008890
ethyl 4-(2-methoxyethylcarbamoylamino)benzoate
CID 47146237

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
The IUPAC name of ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate (CID 18369189) is ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate is CCOC(=O)c1ccc(NC(=O)NCc2ccn(-c3cc4nc(C(=O)OCC)c(=O)[nH]c4cc3C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
The InChIKey is QUWDUIAOFQGSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O6/c1-3-40-24(37)16-5-7-17(8-6-16)32-26(39)31-13-15-9-10-35(14-15)21-12-20-19(11-18(21)27(28,29)30)34-23(36)22(33-20)25(38)41-4-2/h5-12,14H,3-4,13H2,1-2H3,(H,34,36)(H2,31,32,39).
What are the key properties of ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate has a molecular weight of 571.51 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate is sourced from PubChem (CID 18369189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).