2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide

C34H33F3N10O5 — CID 176803959

About 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide

2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide (PubChem CID 176803959) has the molecular formula C34H33F3N10O5 and a molecular weight of 718.70 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide
• PubChem CID: 176803959
• Molecular Formula: C34H33F3N10O5
• Molecular Weight: 718.70 g/mol
• Exact Mass: 718.26
• IUPAC Name: 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12C3C4C1C1C2C3C41C(F)(F)F
• InChI: InChI=1S/C34H33F3N10O5/c1-4-16-27(44-7-9-45(10-8-44)31(51)26-28(49)14(2)39-13-40-26)29(50)25-30(43-47(42-25)15-5-6-38-18(11-15)52-3)46(16)12-17(48)41-33-22-19-23(33)21-24(33)20(22)32(19,21)34(35,36)37/h5-6,11,13,19-24,49H,4,7-10,12H2,1-3H3,(H,41,48)
• InChIKey: PNBZBORJTZKUEW-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 173.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.70
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide?

The IUPAC name of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide (CID 176803959) is 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide?

The canonical SMILES for 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12C3C4C1C1C2C3C41C(F)(F)F.

What is the InChIKey of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide?

The InChIKey is PNBZBORJTZKUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N10O5/c1-4-16-27(44-7-9-45(10-8-44)31(51)26-28(49)14(2)39-13-40-26)29(50)25-30(43-47(42-25)15-5-6-38-18(11-15)52-3)46(16)12-17(48)41-33-22-19-23(33)21-24(33)20(22)32(19,21)34(35,36)37/h5-6,11,13,19-24,49H,4,7-10,12H2,1-3H3,(H,41,48).

What are the key properties of 2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide?

2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide has a molecular weight of 718.70 g/mol, XLogP of 1.48, 8 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-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide is sourced from PubChem (CID 176803959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).