7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

C35H33F2N11O7S — CID 158978301

About 7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 158978301) has the molecular formula C35H33F2N11O7S and a molecular weight of 789.78 g/mol. Its IUPAC name is 7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
• PubChem CID: 158978301
• Molecular Formula: C35H33F2N11O7S
• Molecular Weight: 789.78 g/mol
• Exact Mass: 789.23
• IUPAC Name: 7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCS(=O)(=O)C3)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)ccc1F
• InChI: InChI=1S/C20H21FN6O4S.C15H12FN5O3/c1-12-6-13(2-3-15(12)21)8-22-18(28)16-7-17(27-20(26-16)24-11-25-27)19(29)23-9-14-4-5-32(30,31)10-14;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/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,22,28)(H,23,29);2-5,7H,6H2,1H3,(H,17,22)(H,23,24)
• InChIKey: JORBNTYKQVXUBO-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 244.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.78
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

The IUPAC name of 7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 158978301) is 7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

The canonical SMILES for 7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCS(=O)(=O)C3)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)ccc1F.

What is the InChIKey of 7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

The InChIKey is JORBNTYKQVXUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4S.C15H12FN5O3/c1-12-6-13(2-3-15(12)21)8-22-18(28)16-7-17(27-20(26-16)24-11-25-27)19(29)23-9-14-4-5-32(30,31)10-14;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/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,22,28)(H,23,29);2-5,7H,6H2,1H3,(H,17,22)(H,23,24).

What are the key properties of 7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?

7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 789.78 g/mol, XLogP of 1.87, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 158978301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).