7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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

C39H30F2N12O7S — CID 157049662

About 7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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 157049662) has the molecular formula C39H30F2N12O7S and a molecular weight of 848.81 g/mol. Its IUPAC name is 7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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: 157049662
• Molecular Formula: C39H30F2N12O7S
• Molecular Weight: 848.81 g/mol
• Exact Mass: 848.20
• IUPAC Name: 7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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)NC3CS(=O)(=O)c4cc(C#N)ccc43)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)ccc1F
• InChI: InChI=1S/C24H18FN7O4S.C15H12FN5O3/c1-13-6-15(3-5-17(13)25)10-27-22(33)18-8-20(32-24(31-18)28-12-29-32)23(34)30-19-11-37(35,36)21-7-14(9-26)2-4-16(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/h2-8,12,19H,10-11H2,1H3,(H,27,33)(H,30,34);2-5,7H,6H2,1H3,(H,17,22)(H,23,24)
• InChIKey: AAAXRAPEFCMRGC-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 268.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.81
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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 157049662) is 7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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)NC3CS(=O)(=O)c4cc(C#N)ccc43)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)ccc1F.

What is the InChIKey of 7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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 AAAXRAPEFCMRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN7O4S.C15H12FN5O3/c1-13-6-15(3-5-17(13)25)10-27-22(33)18-8-20(32-24(31-18)28-12-29-32)23(34)30-19-11-37(35,36)21-7-14(9-26)2-4-16(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/h2-8,12,19H,10-11H2,1H3,(H,27,33)(H,30,34);2-5,7H,6H2,1H3,(H,17,22)(H,23,24).

What are the key properties of 7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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 848.81 g/mol, XLogP of 2.83, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(6-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-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 157049662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).