4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C30H31FN8O6 — CID 90787816

About 4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 90787816) has the molecular formula C30H31FN8O6 and a molecular weight of 618.63 g/mol. Its IUPAC name is 4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 90787816
• Molecular Formula: C30H31FN8O6
• Molecular Weight: 618.63 g/mol
• Exact Mass: 618.24
• IUPAC Name: 4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: Nc1cc2nc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n2n1
• InChI: InChI=1S/C30H31FN8O6/c31-17-2-1-15(9-16(17)13-34-23-22(33)24(40)25(23)41)12-35-26(42)18-10-19(39-21(37-18)11-20(32)38-39)27(43)36-14-29-3-6-30(7-4-29,8-5-29)28(44)45/h1-2,9-11,34H,3-8,12-14,33H2,(H2,32,38)(H,35,42)(H,36,43)(H,44,45)
• InChIKey: XBNOOCRKFMCTNU-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 223.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	1.33
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-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 90787816) is 4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is Nc1cc2nc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n2n1.

What is the InChIKey of 4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is XBNOOCRKFMCTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O6/c31-17-2-1-15(9-16(17)13-34-23-22(33)24(40)25(23)41)12-35-26(42)18-10-19(39-21(37-18)11-20(32)38-39)27(43)36-14-29-3-6-30(7-4-29,8-5-29)28(44)45/h1-2,9-11,34H,3-8,12-14,33H2,(H2,32,38)(H,35,42)(H,36,43)(H,44,45).

What are the key properties of 4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 618.63 g/mol, XLogP of 1.33, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 90787816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).