2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid

C25H20F3N3O6 — CID 509487

IUPAC2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3n3cccc23)cc1)C(=O)O
InChIInChI=1S/C25H20F3N3O6/c26-25(27,28)15-5-9-21-18(12-15)29-19(20-2-1-11-31(20)21)13-37-16-6-3-14(4-7-16)23(34)30-17(24(35)36)8-10-22(32)33/h1-7,9,11-12,17H,8,10,13H2,(H,30,34)(H,32,33)(H,35,36)
InChIKeyVLZKKQRVRCNHPR-UHFFFAOYSA-N
MW515.44 g/mol
LogP4.13
Rot. Bonds9

About 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid

2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid (PubChem CID 509487) has the molecular formula C25H20F3N3O6 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid
PubChem CID509487
Molecular FormulaC25H20F3N3O6
Molecular Weight515.44 g/mol
Exact Mass515.13
IUPAC Name2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3n3cccc23)cc1)C(=O)O
InChIInChI=1S/C25H20F3N3O6/c26-25(27,28)15-5-9-21-18(12-15)29-19(20-2-1-11-31(20)21)13-37-16-6-3-14(4-7-16)23(34)30-17(24(35)36)8-10-22(32)33/h1-7,9,11-12,17H,8,10,13H2,(H,30,34)(H,32,33)(H,35,36)
InChIKeyVLZKKQRVRCNHPR-UHFFFAOYSA-N
XLogP4.13
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(S)-4-oxo-3-(6-(4-(quinoxalin-2-yloxy)benzamido)hexanamido)butanoic acid
CID 44407139
Diethyl 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioate
CID 399539
Ethyl 4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoate
CID 509480
4-(Pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoic acid
CID 509481
4-[[7-(Trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoic acid
CID 509482
Diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate
CID 509485
Ethyl 4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoate
CID 509476
2-[[4-(Pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioic acid
CID 509486
Diethyl 2-[[4-[[3-phenyl-7-(trifluoromethyl)quinoxalin-2-yl]methoxy]benzoyl]amino]pentanedioate
CID 389676
Diethyl 2-[[4-[8-amino-3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]oxybenzoyl]amino]pentanedioate
CID 393058
2-[(3,6-Difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid
CID 139233538
2-[(3-Fluoro-2,6-dimethoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid
CID 139233539

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid (CID 509487) is 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3n3cccc23)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid?
The InChIKey is VLZKKQRVRCNHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O6/c26-25(27,28)15-5-9-21-18(12-15)29-19(20-2-1-11-31(20)21)13-37-16-6-3-14(4-7-16)23(34)30-17(24(35)36)8-10-22(32)33/h1-7,9,11-12,17H,8,10,13H2,(H,30,34)(H,32,33)(H,35,36).
What are the key properties of 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid?
2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid has a molecular weight of 515.44 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 509487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).