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

C23H19F3N4O4 — CID 67676196

IUPAC2-[7-[3-[(benzylamino)methylidene]-2H-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(N3C=CC(=CNCc4ccccc4)C3)cc21
InChIInChI=1S/C23H19F3N4O4/c24-23(25,26)16-8-17-19(30(13-20(31)32)22(34)21(33)28-17)9-18(16)29-7-6-15(12-29)11-27-10-14-4-2-1-3-5-14/h1-9,11,27H,10,12-13H2,(H,28,33)(H,31,32)
InChIKeySZKNYLJUFCVRKS-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.80
Rot. Bonds6

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

2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (PubChem CID 67676196) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
PubChem CID67676196
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Name2-[7-[3-[(benzylamino)methylidene]-2H-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(N3C=CC(=CNCc4ccccc4)C3)cc21
InChIInChI=1S/C23H19F3N4O4/c24-23(25,26)16-8-17-19(30(13-20(31)32)22(34)21(33)28-17)9-18(16)29-7-6-15(12-29)11-27-10-14-4-2-1-3-5-14/h1-9,11,27H,10,12-13H2,(H,28,33)(H,31,32)
InChIKeySZKNYLJUFCVRKS-UHFFFAOYSA-N
XLogP2.80
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide
CID 22097054
ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate
CID 22097100
2-[7-[3-[[(3-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
CID 15840186
N-benzyl-1-[4-[(2-methylbenzoyl)amino]-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrole-3-carboxamide
CID 67665383
2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid
CID 19808443
4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
CID 139819989
2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid
CID 22100109
ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate
CID 22449294
2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
CID 22100145
[2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
CID 142635809
2-(6-fluoro-2,3-dioxo-4H-quinoxalin-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 113195740
[7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
CID 18921532

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (CID 67676196) is 2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[7-[3-[(benzylamino)methylidene]-2H-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(N3C=CC(=CNCc4ccccc4)C3)cc21.
What is the InChIKey of 2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The InChIKey is SZKNYLJUFCVRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c24-23(25,26)16-8-17-19(30(13-20(31)32)22(34)21(33)28-17)9-18(16)29-7-6-15(12-29)11-27-10-14-4-2-1-3-5-14/h1-9,11,27H,10,12-13H2,(H,28,33)(H,31,32).
What are the key properties of 2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid has a molecular weight of 472.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 67676196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).