3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid

C24H18F3N5O7 — CID 15840187

IUPAC3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4cccc(C(=O)O)c4)c3)cc21
InChIInChI=1S/C24H18F3N5O7/c25-24(26,27)15-7-16-18(32(11-19(33)34)21(36)20(35)30-16)8-17(15)31-5-4-12(10-31)9-28-23(39)29-14-3-1-2-13(6-14)22(37)38/h1-8,10H,9,11H2,(H,30,35)(H,33,34)(H,37,38)(H2,28,29,39)
InChIKeyORECTEKXMCPJTB-UHFFFAOYSA-N
MW545.43 g/mol
LogP2.60
Rot. Bonds7

About 3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid

3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid (PubChem CID 15840187) has the molecular formula C24H18F3N5O7 and a molecular weight of 545.43 g/mol. Its IUPAC name is 3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
PubChem CID15840187
Molecular FormulaC24H18F3N5O7
Molecular Weight545.43 g/mol
Exact Mass545.12
IUPAC Name3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4cccc(C(=O)O)c4)c3)cc21
InChIInChI=1S/C24H18F3N5O7/c25-24(26,27)15-7-16-18(32(11-19(33)34)21(36)20(35)30-16)8-17(15)31-5-4-12(10-31)9-28-23(39)29-14-3-1-2-13(6-14)22(37)38/h1-8,10H,9,11H2,(H,30,35)(H,33,34)(H,37,38)(H2,28,29,39)
InChIKeyORECTEKXMCPJTB-UHFFFAOYSA-N
XLogP2.60
TPSA175.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.43
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid (CID 15840187) is 3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4cccc(C(=O)O)c4)c3)cc21.
What is the InChIKey of 3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid?
The InChIKey is ORECTEKXMCPJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O7/c25-24(26,27)15-7-16-18(32(11-19(33)34)21(36)20(35)30-16)8-17(15)31-5-4-12(10-31)9-28-23(39)29-14-3-1-2-13(6-14)22(37)38/h1-8,10H,9,11H2,(H,30,35)(H,33,34)(H,37,38)(H2,28,29,39).
What are the key properties of 3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid?
3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid has a molecular weight of 545.43 g/mol, XLogP of 2.60, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(carboxymethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 15840187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).