5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate

C98H82Br2F5N31O16 — CID 158972784

About 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate

5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 158972784) has the molecular formula C98H82Br2F5N31O16 and a molecular weight of 2204.73 g/mol. Its IUPAC name is 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
• PubChem CID: 158972784
• Molecular Formula: C98H82Br2F5N31O16
• Molecular Weight: 2204.73 g/mol
• Exact Mass: 2201.48
• IUPAC Name: 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
• SMILES: CCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2nnnn12.COC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2c(Br)cnn12.Cc1cc(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2ccn3ncc(Br)c3n2)ccc1F.Cc1cc(CNC(=O)c2ccn3ncnc3n2)ccc1F.Nc1c(N2CCc3ccc(CNC(=O)c4cc(C(=O)O)n5ncnc5n4)cc3C2)c(=O)c1=O
• InChI: InChI=1S/C21H17N7O5.C17H14BrFN4O3.C16H15FN6O3.C15H12BrFN4O.C15H12FN5O3.C14H12FN5O/c22-15-16(18(30)17(15)29)27-4-3-11-2-1-10(5-12(11)8-27)7-23-19(31)13-6-14(20(32)33)28-21(26-13)24-9-25-28;1-9-5-10(3-4-12(9)19)7-20-16(24)13-6-14(17(25)26-2)23-15(22-13)11(18)8-21-23;1-3-26-15(25)13-7-12(19-16-20-21-22-23(13)16)14(24)18-8-10-4-5-11(17)9(2)6-10;1-9-6-10(2-3-12(9)17)7-18-15(22)13-4-5-21-14(20-13)11(16)8-19-21;1-8-4-9(2-3-10(8)16)6-17-13(22)11-5-12(14(23)24)21-15(20-11)18-7-19-21;1-9-6-10(2-3-11(9)15)7-16-13(21)12-4-5-20-14(19-12)17-8-18-20/h1-2,5-6,9H,3-4,7-8,22H2,(H,23,31)(H,32,33);3-6,8H,7H2,1-2H3,(H,20,24);4-7H,3,8H2,1-2H3,(H,18,24);2-6,8H,7H2,1H3,(H,18,22);2-5,7H,6H2,1H3,(H,17,22)(H,23,24);2-6,8H,7H2,1H3,(H,16,21)
• InChIKey: JOAJHGPDILCYQX-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 610.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2204.73
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?

The IUPAC name of 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 158972784) is 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.

What is the SMILES notation for 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?

The canonical SMILES for 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is CCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2nnnn12.COC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2c(Br)cnn12.Cc1cc(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2ccn3ncc(Br)c3n2)ccc1F.Cc1cc(CNC(=O)c2ccn3ncnc3n2)ccc1F.Nc1c(N2CCc3ccc(CNC(=O)c4cc(C(=O)O)n5ncnc5n4)cc3C2)c(=O)c1=O.

What is the InChIKey of 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?

The InChIKey is JOAJHGPDILCYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O5.C17H14BrFN4O3.C16H15FN6O3.C15H12BrFN4O.C15H12FN5O3.C14H12FN5O/c22-15-16(18(30)17(15)29)27-4-3-11-2-1-10(5-12(11)8-27)7-23-19(31)13-6-14(20(32)33)28-21(26-13)24-9-25-28;1-9-5-10(3-4-12(9)19)7-20-16(24)13-6-14(17(25)26-2)23-15(22-13)11(18)8-21-23;1-3-26-15(25)13-7-12(19-16-20-21-22-23(13)16)14(24)18-8-10-4-5-11(17)9(2)6-10;1-9-6-10(2-3-12(9)17)7-18-15(22)13-4-5-21-14(20-13)11(16)8-19-21;1-8-4-9(2-3-10(8)16)6-17-13(22)11-5-12(14(23)24)21-15(20-11)18-7-19-21;1-9-6-10(2-3-11(9)15)7-16-13(21)12-4-5-20-14(19-12)17-8-18-20/h1-2,5-6,9H,3-4,7-8,22H2,(H,23,31)(H,32,33);3-6,8H,7H2,1-2H3,(H,20,24);4-7H,3,8H2,1-2H3,(H,18,24);2-6,8H,7H2,1H3,(H,18,22);2-5,7H,6H2,1H3,(H,17,22)(H,23,24);2-6,8H,7H2,1H3,(H,16,21).

What are the key properties of 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?

5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 2204.73 g/mol, XLogP of 8.79, 24 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;3-bromo-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 158972784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).