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

C24H20F3N5O5 — CID 22100119

IUPAC2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)NCc4ccccc4)c3)cc21
InChIInChI=1S/C24H20F3N5O5/c25-24(26,27)16-8-17-19(32(13-20(33)34)22(36)21(35)30-17)9-18(16)31-7-6-15(12-31)11-29-23(37)28-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,30,35)(H,33,34)(H2,28,29,37)
InChIKeyRSWNHIRFWDYIOD-UHFFFAOYSA-N
MW515.45 g/mol
LogP2.58
Rot. Bonds7

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

2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (PubChem CID 22100119) has the molecular formula C24H20F3N5O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
PubChem CID22100119
Molecular FormulaC24H20F3N5O5
Molecular Weight515.45 g/mol
Exact Mass515.14
IUPAC Name2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)NCc4ccccc4)c3)cc21
InChIInChI=1S/C24H20F3N5O5/c25-24(26,27)16-8-17-19(32(13-20(33)34)22(36)21(35)30-17)9-18(16)31-7-6-15(12-31)11-29-23(37)28-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,30,35)(H,33,34)(H2,28,29,37)
InChIKeyRSWNHIRFWDYIOD-UHFFFAOYSA-N
XLogP2.58
TPSA138.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (CID 22100119) is 2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)NCc4ccccc4)c3)cc21.
What is the InChIKey of 2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The InChIKey is RSWNHIRFWDYIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O5/c25-24(26,27)16-8-17-19(32(13-20(33)34)22(36)21(35)30-17)9-18(16)31-7-6-15(12-31)11-29-23(37)28-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,30,35)(H,33,34)(H2,28,29,37).
What are the key properties of 2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid has a molecular weight of 515.45 g/mol, XLogP of 2.58, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 22100119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).