4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid

C27H21FN8O7 — CID 91455833

About 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid

4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 91455833) has the molecular formula C27H21FN8O7 and a molecular weight of 588.51 g/mol. Its IUPAC name is 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 91455833
• Molecular Formula: C27H21FN8O7
• Molecular Weight: 588.51 g/mol
• Exact Mass: 588.15
• IUPAC Name: 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
• SMILES: Nc1c(NCc2cc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nc4n[nH]c(=O)n34)ccc2F)c(=O)c1=O
• InChI: InChI=1S/C27H21FN8O7/c28-16-6-3-13(7-15(16)11-30-20-19(29)21(37)22(20)38)10-32-24(40)18-8-17(33-26-34-35-27(43)36(18)26)23(39)31-9-12-1-4-14(5-2-12)25(41)42/h1-8,30H,9-11,29H2,(H,31,39)(H,32,40)(H,35,43)(H,41,42)
• InChIKey: VKUMMOKZDGKRBB-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 230.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	6
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 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (CID 91455833) is 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is Nc1c(NCc2cc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nc4n[nH]c(=O)n34)ccc2F)c(=O)c1=O.

What is the InChIKey of 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?

The InChIKey is VKUMMOKZDGKRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN8O7/c28-16-6-3-13(7-15(16)11-30-20-19(29)21(37)22(20)38)10-32-24(40)18-8-17(33-26-34-35-27(43)36(18)26)23(39)31-9-12-1-4-14(5-2-12)25(41)42/h1-8,30H,9-11,29H2,(H,31,39)(H,32,40)(H,35,43)(H,41,42).

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

4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 588.51 g/mol, XLogP of -0.09, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 91455833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).