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

C24H17F6N5O5 — CID 22100133

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

2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid (PubChem CID 22100133) has the molecular formula C24H17F6N5O5 and a molecular weight of 569.42 g/mol. Its IUPAC name is 2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
• PubChem CID: 22100133
• Molecular Formula: C24H17F6N5O5
• Molecular Weight: 569.42 g/mol
• Exact Mass: 569.11
• IUPAC Name: 2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
• SMILES: O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)cc21
• InChI: InChI=1S/C24H17F6N5O5/c25-23(26,27)13-1-3-14(4-2-13)32-22(40)31-9-12-5-6-34(10-12)17-8-18-16(7-15(17)24(28,29)30)33-20(38)21(39)35(18)11-19(36)37/h1-8,10H,9,11H2,(H,33,38)(H,36,37)(H2,31,32,40)
• InChIKey: PIWNUFICDRESOQ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 138.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.42
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid?

The IUPAC name of 2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid (CID 22100133) is 2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid.

What is the SMILES notation for 2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid?

The canonical SMILES for 2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)cc21.

What is the InChIKey of 2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid?

The InChIKey is PIWNUFICDRESOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N5O5/c25-23(26,27)13-1-3-14(4-2-13)32-22(40)31-9-12-5-6-34(10-12)17-8-18-16(7-15(17)24(28,29)30)33-20(38)21(39)35(18)11-19(36)37/h1-8,10H,9,11H2,(H,33,38)(H,36,37)(H2,31,32,40).

What are the key properties of 2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid?

2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid has a molecular weight of 569.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dioxo-6-(trifluoromethyl)-7-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 22100133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).