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

C21H16FN7O6 — CID 90760234

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

5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 90760234) has the molecular formula C21H16FN7O6 and a molecular weight of 481.40 g/mol. Its IUPAC name is 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• PubChem CID: 90760234
• Molecular Formula: C21H16FN7O6
• Molecular Weight: 481.40 g/mol
• Exact Mass: 481.11
• IUPAC Name: 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• SMILES: NC(=O)c1cnn2c(C(=O)O)cc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)nc12
• InChI: InChI=1S/C21H16FN7O6/c22-11-2-1-8(3-9(11)6-25-15-14(23)16(30)17(15)31)5-26-20(33)12-4-13(21(34)35)29-19(28-12)10(7-27-29)18(24)32/h1-4,7,25H,5-6,23H2,(H2,24,32)(H,26,33)(H,34,35)
• InChIKey: GZBCZGFMXXZQJZ-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 211.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.40
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?

The IUPAC name of 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 90760234) is 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

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

The canonical SMILES for 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid is NC(=O)c1cnn2c(C(=O)O)cc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)nc12.

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

The InChIKey is GZBCZGFMXXZQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O6/c22-11-2-1-8(3-9(11)6-25-15-14(23)16(30)17(15)31)5-26-20(33)12-4-13(21(34)35)29-19(28-12)10(7-27-29)18(24)32/h1-4,7,25H,5-6,23H2,(H2,24,32)(H,26,33)(H,34,35).

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

5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 481.40 g/mol, XLogP of -0.61, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 90760234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).