5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid

C19H13FN8O6 — CID 91421396

About 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid

5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 91421396) has the molecular formula C19H13FN8O6 and a molecular weight of 468.36 g/mol. Its IUPAC name is 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid
• PubChem CID: 91421396
• Molecular Formula: C19H13FN8O6
• Molecular Weight: 468.36 g/mol
• Exact Mass: 468.09
• IUPAC Name: 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid
• SMILES: NC(=O)c1nnn2c(C(=O)O)cc(C(=O)NCc3ccc(F)c(Nc4c(N)c(=O)c4=O)c3)nc12
• InChI: InChI=1S/C19H13FN8O6/c20-7-2-1-6(3-8(7)24-12-11(21)14(29)15(12)30)5-23-18(32)9-4-10(19(33)34)28-17(25-9)13(16(22)31)26-27-28/h1-4,24H,5,21H2,(H2,22,31)(H,23,32)(H,33,34)
• InChIKey: DOJUEKSSSLQXRI-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 224.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.36
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid?

The IUPAC name of 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 91421396) is 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid?

The canonical SMILES for 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid is NC(=O)c1nnn2c(C(=O)O)cc(C(=O)NCc3ccc(F)c(Nc4c(N)c(=O)c4=O)c3)nc12.

What is the InChIKey of 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid?

The InChIKey is DOJUEKSSSLQXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN8O6/c20-7-2-1-6(3-8(7)24-12-11(21)14(29)15(12)30)5-23-18(32)9-4-10(19(33)34)28-17(25-9)13(16(22)31)26-27-28/h1-4,24H,5,21H2,(H2,22,31)(H,23,32)(H,33,34).

What are the key properties of 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid?

5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 468.36 g/mol, XLogP of -1.09, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 91421396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).