2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

C34H33F4N9O6 — CID 177160052

About 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 177160052) has the molecular formula C34H33F4N9O6 and a molecular weight of 739.69 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• PubChem CID: 177160052
• Molecular Formula: C34H33F4N9O6
• Molecular Weight: 739.69 g/mol
• Exact Mass: 739.25
• IUPAC Name: 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(F)(F)C(F)F)(C1)C2
• InChI: InChI=1S/C34H33F4N9O6/c1-3-20-25(44-8-10-45(11-9-44)28(50)24-21(48)5-4-19-26(24)53-17-40-19)29(51)47-31(41-27(43-47)18-6-7-39-23(12-18)52-2)46(20)13-22(49)42-33-14-32(15-33,16-33)34(37,38)30(35)36/h4-7,12,17,30,48H,3,8-11,13-16H2,1-2H3,(H,42,49)
• InChIKey: CPEZCVJIBDFYLZ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 173.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.69
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (CID 177160052) is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The canonical SMILES for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(F)(F)C(F)F)(C1)C2.

What is the InChIKey of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The InChIKey is CPEZCVJIBDFYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N9O6/c1-3-20-25(44-8-10-45(11-9-44)28(50)24-21(48)5-4-19-26(24)53-17-40-19)29(51)47-31(41-27(43-47)18-6-7-39-23(12-18)52-2)46(20)13-22(49)42-33-14-32(15-33,16-33)34(37,38)30(35)36/h4-7,12,17,30,48H,3,8-11,13-16H2,1-2H3,(H,42,49).

What are the key properties of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 739.69 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[3-(1,1,2,2-tetrafluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 177160052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).