2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide

C30H34F3N9O5 — CID 176929040

About 2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide

2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide (PubChem CID 176929040) has the molecular formula C30H34F3N9O5 and a molecular weight of 657.65 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide
• PubChem CID: 176929040
• Molecular Formula: C30H34F3N9O5
• Molecular Weight: 657.65 g/mol
• Exact Mass: 657.26
• IUPAC Name: 2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)N[C@@H]1CC2(C(F)(F)F)CC12
• InChI: InChI=1S/C30H34F3N9O5/c1-3-20-23(39-6-8-40(9-7-39)26(45)22-24(44)16(2)34-15-35-22)27(46)42-28(37-25(38-42)17-4-10-47-11-5-17)41(20)14-21(43)36-19-13-29(12-18(19)29)30(31,32)33/h4,15,18-19,44H,3,5-14H2,1-2H3,(H,36,43)/t18?,19-,29?/m1/s1
• InChIKey: MVZUVBWJCZEYCG-SEBSGDTRSA-N
• XLogP: 1.48
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.65
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide?

The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide (CID 176929040) is 2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide.

What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide?

The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)N[C@@H]1CC2(C(F)(F)F)CC12.

What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide?

The InChIKey is MVZUVBWJCZEYCG-SEBSGDTRSA-N. The full InChI is InChI=1S/C30H34F3N9O5/c1-3-20-23(39-6-8-40(9-7-39)26(45)22-24(44)16(2)34-15-35-22)27(46)42-28(37-25(38-42)17-4-10-47-11-5-17)41(20)14-21(43)36-19-13-29(12-18(19)29)30(31,32)33/h4,15,18-19,44H,3,5-14H2,1-2H3,(H,36,43)/t18?,19-,29?/m1/s1.

What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide?

2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide has a molecular weight of 657.65 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,6-dihydro-2H-pyran-4-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-[(2R)-4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]acetamide is sourced from PubChem (CID 176929040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).