7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

C50H43F2N11O10S2 — CID 90843959

About 7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 90843959) has the molecular formula C50H43F2N11O10S2 and a molecular weight of 1060.09 g/mol. Its IUPAC name is 7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• PubChem CID: 90843959
• Molecular Formula: C50H43F2N11O10S2
• Molecular Weight: 1060.09 g/mol
• Exact Mass: 1059.26
• IUPAC Name: 7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4c3ccc(C)c4C)n3nccc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4cc(C(=O)O)ccc43)n3ncnc3n2)ccc1F
• InChI: InChI=1S/C26H24FN5O4S.C24H19FN6O6S/c1-14-4-6-18-21(13-37(35,36)24(18)16(14)3)31-26(34)22-11-20(30-23-8-9-29-32(22)23)25(33)28-12-17-5-7-19(27)15(2)10-17;1-12-6-13(2-5-16(12)25)9-26-21(32)17-8-19(31-24(30-17)27-11-28-31)22(33)29-18-10-38(36,37)20-7-14(23(34)35)3-4-15(18)20/h4-11,21H,12-13H2,1-3H3,(H,28,33)(H,31,34);2-8,11,18H,9-10H2,1H3,(H,26,32)(H,29,33)(H,34,35)
• InChIKey: PCZKCOJLWWJMCU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 295.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.09
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The IUPAC name of 7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 90843959) is 7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

What is the SMILES notation for 7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The canonical SMILES for 7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4c3ccc(C)c4C)n3nccc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4cc(C(=O)O)ccc43)n3ncnc3n2)ccc1F.

What is the InChIKey of 7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The InChIKey is PCZKCOJLWWJMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4S.C24H19FN6O6S/c1-14-4-6-18-21(13-37(35,36)24(18)16(14)3)31-26(34)22-11-20(30-23-8-9-29-32(22)23)25(33)28-12-17-5-7-19(27)15(2)10-17;1-12-6-13(2-5-16(12)25)9-26-21(32)17-8-19(31-24(30-17)27-11-28-31)22(33)29-18-10-38(36,37)20-7-14(23(34)35)3-4-15(18)20/h4-11,21H,12-13H2,1-3H3,(H,28,33)(H,31,34);2-8,11,18H,9-10H2,1H3,(H,26,32)(H,29,33)(H,34,35).

What are the key properties of 7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 1060.09 g/mol, XLogP of 4.44, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 90843959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).