7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid

C23H16F3N5O6 — CID 18369225

IUPAC7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid
SMILESO=C(NCc1ccn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H16F3N5O6/c24-23(25,26)14-7-15-16(29-18(21(35)36)19(32)30-15)8-17(14)31-6-5-11(10-31)9-27-22(37)28-13-3-1-12(2-4-13)20(33)34/h1-8,10H,9H2,(H,30,32)(H,33,34)(H,35,36)(H2,27,28,37)
InChIKeyOCZBQXHPIJUPKN-UHFFFAOYSA-N
MW515.40 g/mol
LogP3.45
Rot. Bonds6

About 7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid

7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid (PubChem CID 18369225) has the molecular formula C23H16F3N5O6 and a molecular weight of 515.40 g/mol. Its IUPAC name is 7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid
PubChem CID18369225
Molecular FormulaC23H16F3N5O6
Molecular Weight515.40 g/mol
Exact Mass515.11
IUPAC Name7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid
SMILESO=C(NCc1ccn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H16F3N5O6/c24-23(25,26)14-7-15-16(29-18(21(35)36)19(32)30-15)8-17(14)31-6-5-11(10-31)9-27-22(37)28-13-3-1-12(2-4-13)20(33)34/h1-8,10H,9H2,(H,30,32)(H,33,34)(H,35,36)(H2,27,28,37)
InChIKeyOCZBQXHPIJUPKN-UHFFFAOYSA-N
XLogP3.45
TPSA166.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

Krp-199
CID 9806604
4-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
CID 9937279
n'-(4-Ethoxycarbonylphenyl)-n-(1-(6-trifluoromethyl-quinoxaline-2,3(1h,4h)dion-7-yl)pyrrol-3-ylmethyl)urea
CID 15840183
N'-(4-Carboxyphenyl)-N-(1-(6-trifluoromethylquinoxaline-2,3-(1H,4H) dion-7-yl)pyrrol-3-ylmethyl)urea
CID 15840184
2-[7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
CID 15840185
2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
CID 15840186
3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
CID 15840187
7-[4-[[(4-carboxyphenyl)carbamoylamino]methyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid
CID 9892740
ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-6-fluoro-3-oxo-4H-quinoxaline-2-carboxylate
CID 9936539
2-({2-[(2-Carboxyphenyl)amino]-5-(trifluoromethyl)phenyl}amino)-5-({[(1-methyl-1H-pyrrol-2-yl)methyl]amino}methyl)benzoic acid
CID 10460750
n'-(4-Ethoxycarbonylphenyl)-n-(1(1-(2-hydroxyethyl)-6-trifluoromethylquinoxaline-2,3(1h,4h)-dion-7-yl)pyrrol-3-yl-methyl)urea
CID 15840188
N'-(4-Carboxyphenyl)-N-(1-(1-(2-hydroxyethyl)-6-trifluoromethylquinoxaline-2,3(1H,4H)-dion-7-yl)pyrrol-3-ylmethyl)urea
CID 15840189

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid?
The IUPAC name of 7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid (CID 18369225) is 7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid.
What is the SMILES notation for 7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid?
The canonical SMILES for 7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid is O=C(NCc1ccn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid?
The InChIKey is OCZBQXHPIJUPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O6/c24-23(25,26)14-7-15-16(29-18(21(35)36)19(32)30-15)8-17(14)31-6-5-11(10-31)9-27-22(37)28-13-3-1-12(2-4-13)20(33)34/h1-8,10H,9H2,(H,30,32)(H,33,34)(H,35,36)(H2,27,28,37).
What are the key properties of 7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid?
7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid has a molecular weight of 515.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[(4-carboxyphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid is sourced from PubChem (CID 18369225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).