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

C26H20FN9O6 — CID 90913300

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

4-[[[5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 90913300) has the molecular formula C26H20FN9O6 and a molecular weight of 573.50 g/mol. Its IUPAC name is 4-[[[5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[[5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
• PubChem CID: 90913300
• Molecular Formula: C26H20FN9O6
• Molecular Weight: 573.50 g/mol
• Exact Mass: 573.15
• IUPAC Name: 4-[[[5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Nc4c(N)c(=O)c4=O)c3)nc3nnnn23)ccc1C(=O)O
• InChI: InChI=1S/C26H20FN9O6/c1-11-6-12(2-4-14(11)25(41)42)9-30-24(40)18-8-17(32-26-33-34-35-36(18)26)23(39)29-10-13-3-5-15(27)16(7-13)31-20-19(28)21(37)22(20)38/h2-8,31H,9-10,28H2,1H3,(H,29,39)(H,30,40)(H,41,42)
• InChIKey: BSZZJFBFJMXVEU-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 223.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.50
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?

The IUPAC name of 4-[[[5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 90913300) is 4-[[[5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.

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

The canonical SMILES for 4-[[[5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Nc4c(N)c(=O)c4=O)c3)nc3nnnn23)ccc1C(=O)O.

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

The InChIKey is BSZZJFBFJMXVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN9O6/c1-11-6-12(2-4-14(11)25(41)42)9-30-24(40)18-8-17(32-26-33-34-35-36(18)26)23(39)29-10-13-3-5-15(27)16(7-13)31-20-19(28)21(37)22(20)38/h2-8,31H,9-10,28H2,1H3,(H,29,39)(H,30,40)(H,41,42).

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

4-[[[5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 573.50 g/mol, XLogP of 0.45, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 90913300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).