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

C18H15F3N4O5 — CID 22097178

IUPAC2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESCC(=O)NCc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CC(=O)O)c1
InChIInChI=1S/C18H15F3N4O5/c1-9(26)22-6-10-2-3-24(7-10)13-5-14-12(4-11(13)18(19,20)21)23-16(29)17(30)25(14)8-15(27)28/h2-5,7H,6,8H2,1H3,(H,22,26)(H,23,29)(H,27,28)
InChIKeyXVFDQHLTMSIMNT-UHFFFAOYSA-N
MW424.34 g/mol
LogP1.22
Rot. Bonds5

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

2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (PubChem CID 22097178) has the molecular formula C18H15F3N4O5 and a molecular weight of 424.34 g/mol. Its IUPAC name is 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
PubChem CID22097178
Molecular FormulaC18H15F3N4O5
Molecular Weight424.34 g/mol
Exact Mass424.10
IUPAC Name2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESCC(=O)NCc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CC(=O)O)c1
InChIInChI=1S/C18H15F3N4O5/c1-9(26)22-6-10-2-3-24(7-10)13-5-14-12(4-11(13)18(19,20)21)23-16(29)17(30)25(14)8-15(27)28/h2-5,7H,6,8H2,1H3,(H,22,26)(H,23,29)(H,27,28)
InChIKeyXVFDQHLTMSIMNT-UHFFFAOYSA-N
XLogP1.22
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (CID 22097178) is 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is CC(=O)NCc1ccn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CC(=O)O)c1.
What is the InChIKey of 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The InChIKey is XVFDQHLTMSIMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O5/c1-9(26)22-6-10-2-3-24(7-10)13-5-14-12(4-11(13)18(19,20)21)23-16(29)17(30)25(14)8-15(27)28/h2-5,7H,6,8H2,1H3,(H,22,26)(H,23,29)(H,27,28).
What are the key properties of 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid has a molecular weight of 424.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 22097178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).