2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

C33H37F5N8O4S — CID 176994310

About 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (PubChem CID 176994310) has the molecular formula C33H37F5N8O4S and a molecular weight of 736.77 g/mol. Its IUPAC name is 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
• PubChem CID: 176994310
• Molecular Formula: C33H37F5N8O4S
• Molecular Weight: 736.77 g/mol
• Exact Mass: 736.26
• IUPAC Name: 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
• SMILES: CCc1c(C2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=CCCCCC3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C33H37F5N8O4S/c1-3-25-27(21-14-16-44(17-15-21)32(50)28-29(48)20(2)39-19-40-28)31(49)46-33(42-30(43-46)22-8-6-4-5-7-9-22)45(25)18-26(47)41-23-10-12-24(13-11-23)51(34,35,36,37)38/h8,10-13,19,21,48H,3-7,9,14-18H2,1-2H3,(H,41,47)
• InChIKey: KESOIKSXGODQJU-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 147.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.77
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

The IUPAC name of 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (CID 176994310) is 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

The canonical SMILES for 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is CCc1c(C2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=CCCCCC3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

The InChIKey is KESOIKSXGODQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5N8O4S/c1-3-25-27(21-14-16-44(17-15-21)32(50)28-29(48)20(2)39-19-40-28)31(49)46-33(42-30(43-46)22-8-6-4-5-7-9-22)45(25)18-26(47)41-23-10-12-24(13-11-23)51(34,35,36,37)38/h8,10-13,19,21,48H,3-7,9,14-18H2,1-2H3,(H,41,47).

What are the key properties of 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide has a molecular weight of 736.77 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is sourced from PubChem (CID 176994310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).