5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid

C23H15F6N7O7 — CID 170783742

About 5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid

5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 170783742) has the molecular formula C23H15F6N7O7 and a molecular weight of 615.40 g/mol. Its IUPAC name is 5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 170783742
• Molecular Formula: C23H15F6N7O7
• Molecular Weight: 615.40 g/mol
• Exact Mass: 615.09
• IUPAC Name: 5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)C1CCC(=O)N1C(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(F)(F)F)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C23H15F6N7O7/c24-22(25,26)19(42)34-21-32-15-14(16(38)33-21)31-10(7-30-15)8-35(20(43)23(27,28)29)11-3-1-9(2-4-11)17(39)36-12(18(40)41)5-6-13(36)37/h1-4,7,12H,5-6,8H2,(H,40,41)(H2,30,32,33,34,38,42)
• InChIKey: IIPVZFHYXPZUNC-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 195.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.40
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid (CID 170783742) is 5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCC(=O)N1C(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(F)(F)F)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.

What is the InChIKey of 5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IIPVZFHYXPZUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N7O7/c24-22(25,26)19(42)34-21-32-15-14(16(38)33-21)31-10(7-30-15)8-35(20(43)23(27,28)29)11-3-1-9(2-4-11)17(39)36-12(18(40)41)5-6-13(36)37/h1-4,7,12H,5-6,8H2,(H,40,41)(H2,30,32,33,34,38,42).

What are the key properties of 5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid?

5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 615.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-1-[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170783742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).