2-[2-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

C32H35F5N10O4S — CID 176994201

About 2-[2-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

2-[2-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (PubChem CID 176994201) has the molecular formula C32H35F5N10O4S and a molecular weight of 750.75 g/mol. Its IUPAC name is 2-[2-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-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-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
• PubChem CID: 176994201
• Molecular Formula: C32H35F5N10O4S
• Molecular Weight: 750.75 g/mol
• Exact Mass: 750.25
• IUPAC Name: 2-[2-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=CC4CNCC4C3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C32H35F5N10O4S/c1-3-24-27(44-8-10-45(11-9-44)30(50)26-28(49)18(2)39-17-40-26)31(51)47-32(42-29(43-47)19-12-20-14-38-15-21(20)13-19)46(24)16-25(48)41-22-4-6-23(7-5-22)52(33,34,35,36)37/h4-7,12,17,20-21,38,49H,3,8-11,13-16H2,1-2H3,(H,41,48)
• InChIKey: LMPJZGFMZCQAID-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 162.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.75
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-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-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (CID 176994201) is 2-[2-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-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-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-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-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=CC4CNCC4C3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of 2-[2-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

The InChIKey is LMPJZGFMZCQAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F5N10O4S/c1-3-24-27(44-8-10-45(11-9-44)30(50)26-28(49)18(2)39-17-40-26)31(51)47-32(42-29(43-47)19-12-20-14-38-15-21(20)13-19)46(24)16-25(48)41-22-4-6-23(7-5-22)52(33,34,35,36)37/h4-7,12,17,20-21,38,49H,3,8-11,13-16H2,1-2H3,(H,41,48).

What are the key properties of 2-[2-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

2-[2-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-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 750.75 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-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 176994201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).