2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole

C38H38F4N12O4S — CID 178139690

About 2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole

2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole (PubChem CID 178139690) has the molecular formula C38H38F4N12O4S and a molecular weight of 834.86 g/mol. Its IUPAC name is 2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole.

Molecular Properties

• Compound Name: 2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole
• PubChem CID: 178139690
• Molecular Formula: C38H38F4N12O4S
• Molecular Weight: 834.86 g/mol
• Exact Mass: 834.28
• IUPAC Name: 2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole
• SMILES: CC(C)(Cn1nc(C(F)(F)F)cc1-c1nsc(=O)[nH]1)NC(=O)CN1CCc2c(-c3nc4cnn(C5CCCCO5)c4cc3C#N)ccc(F)c2C1=O.Cc1cnn(C)c1
• InChI: InChI=1S/C33H30F4N10O4S.C5H8N2/c1-32(2,16-46-23(29-41-31(50)52-44-29)12-24(43-46)33(35,36)37)42-25(48)15-45-9-8-18-19(6-7-20(34)27(18)30(45)49)28-17(13-38)11-22-21(40-28)14-39-47(22)26-5-3-4-10-51-26;1-5-3-6-7(2)4-5/h6-7,11-12,14,26H,3-5,8-10,15-16H2,1-2H3,(H,42,48)(H,41,44,50);3-4H,1-2H3
• InChIKey: VERAXLHJRPIUCY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 194.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.86
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole?

The IUPAC name of 2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole (CID 178139690) is 2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole.

What is the SMILES notation for 2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole?

The canonical SMILES for 2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole is CC(C)(Cn1nc(C(F)(F)F)cc1-c1nsc(=O)[nH]1)NC(=O)CN1CCc2c(-c3nc4cnn(C5CCCCO5)c4cc3C#N)ccc(F)c2C1=O.Cc1cnn(C)c1.

What is the InChIKey of 2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole?

The InChIKey is VERAXLHJRPIUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N10O4S.C5H8N2/c1-32(2,16-46-23(29-41-31(50)52-44-29)12-24(43-46)33(35,36)37)42-25(48)15-45-9-8-18-19(6-7-20(34)27(18)30(45)49)28-17(13-38)11-22-21(40-28)14-39-47(22)26-5-3-4-10-51-26;1-5-3-6-7(2)4-5/h6-7,11-12,14,26H,3-5,8-10,15-16H2,1-2H3,(H,42,48)(H,41,44,50);3-4H,1-2H3.

What are the key properties of 2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole?

2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole has a molecular weight of 834.86 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-cyano-1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]acetamide;1,4-dimethylpyrazole is sourced from PubChem (CID 178139690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).