2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

C40H41F5N8O4S — CID 176994260

About 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-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-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (PubChem CID 176994260) has the molecular formula C40H41F5N8O4S and a molecular weight of 824.88 g/mol. Its IUPAC name is 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-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-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
• PubChem CID: 176994260
• Molecular Formula: C40H41F5N8O4S
• Molecular Weight: 824.88 g/mol
• Exact Mass: 824.29
• IUPAC Name: 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
• SMILES: CCc1c(C2=CCN(C(=O)c3ncnc(C)c3OCc3ccccc3)CC2)c(=O)n2nc(C3=CCCCCC3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C40H41F5N8O4S/c1-3-32-34(28-19-21-51(22-20-28)39(56)35-36(26(2)46-25-47-35)57-24-27-11-7-6-8-12-27)38(55)53-40(49-37(50-53)29-13-9-4-5-10-14-29)52(32)23-33(54)48-30-15-17-31(18-16-30)58(41,42,43,44)45/h6-8,11-13,15-19,25H,3-5,9-10,14,20-24H2,1-2H3,(H,48,54)
• InChIKey: LBBQJJRJKIZHHZ-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 136.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.88
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-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-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (CID 176994260) is 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-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-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-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-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is CCc1c(C2=CCN(C(=O)c3ncnc(C)c3OCc3ccccc3)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-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

The InChIKey is LBBQJJRJKIZHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F5N8O4S/c1-3-32-34(28-19-21-51(22-20-28)39(56)35-36(26(2)46-25-47-35)57-24-27-11-7-6-8-12-27)38(55)53-40(49-37(50-53)29-13-9-4-5-10-14-29)52(32)23-33(54)48-30-15-17-31(18-16-30)58(41,42,43,44)45/h6-8,11-13,15-19,25H,3-5,9-10,14,20-24H2,1-2H3,(H,48,54).

What are the key properties of 2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-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-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-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 824.88 g/mol, XLogP of 8.70, 11 rotatable bonds, 1 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-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)-3,6-dihydro-2H-pyridin-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 176994260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).