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

C26H21F3N6O4 — CID 15817054

IUPAC1-ethyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESCCc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(=O)Nc5ccccc5)c4)cc3n12
InChIInChI=1S/C26H21F3N6O4/c1-2-18-21(24(37)38)33-22-23(36)32-17-10-16(26(27,28)29)19(11-20(17)35(18)22)34-9-8-14(13-34)12-30-25(39)31-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,32,36)(H,37,38)(H2,30,31,39)
InChIKeyIOQCLMCDQWDMHR-UHFFFAOYSA-N
MW538.49 g/mol
LogP4.57
Rot. Bonds6

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

1-ethyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (PubChem CID 15817054) has the molecular formula C26H21F3N6O4 and a molecular weight of 538.49 g/mol. Its IUPAC name is 1-ethyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
PubChem CID15817054
Molecular FormulaC26H21F3N6O4
Molecular Weight538.49 g/mol
Exact Mass538.16
IUPAC Name1-ethyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESCCc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(=O)Nc5ccccc5)c4)cc3n12
InChIInChI=1S/C26H21F3N6O4/c1-2-18-21(24(37)38)33-22-23(36)32-17-10-16(26(27,28)29)19(11-20(17)35(18)22)34-9-8-14(13-34)12-30-25(39)31-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,32,36)(H,37,38)(H2,30,31,39)
InChIKeyIOQCLMCDQWDMHR-UHFFFAOYSA-N
XLogP4.57
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.49
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-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-ethyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (CID 15817054) is 1-ethyl-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-ethyl-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-ethyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is CCc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(=O)Nc5ccccc5)c4)cc3n12.
What is the InChIKey of 1-ethyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The InChIKey is IOQCLMCDQWDMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O4/c1-2-18-21(24(37)38)33-22-23(36)32-17-10-16(26(27,28)29)19(11-20(17)35(18)22)34-9-8-14(13-34)12-30-25(39)31-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,32,36)(H,37,38)(H2,30,31,39).
What are the key properties of 1-ethyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
1-ethyl-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 538.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-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 15817054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).