2-[2-(1-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

C40H36F5N9O5S — CID 176994213

IUPAC2-[2-(1-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3OCc3ccccc3)CC2)c(=O)n2nc(-c3cc4ccccc4o3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C40H36F5N9O5S/c1-3-30-35(51-17-19-52(20-18-51)38(56)34-36(25(2)46-24-47-34)58-23-26-9-5-4-6-10-26)39(57)54-40(49-37(50-54)32-21-27-11-7-8-12-31(27)59-32)53(30)22-33(55)48-28-13-15-29(16-14-28)60(41,42,43,44)45/h4-16,21,24H,3,17-20,22-23H2,1-2H3,(H,48,55)
InChIKeyFFAFGKFIWZIXEA-UHFFFAOYSA-N
MW849.84 g/mol
LogP7.80
Rot. Bonds11

About 2-[2-(1-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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 176994213) has the molecular formula C40H36F5N9O5S and a molecular weight of 849.84 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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 Name2-[2-(1-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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 CID176994213
Molecular FormulaC40H36F5N9O5S
Molecular Weight849.84 g/mol
Exact Mass849.25
IUPAC Name2-[2-(1-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3OCc3ccccc3)CC2)c(=O)n2nc(-c3cc4ccccc4o3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C40H36F5N9O5S/c1-3-30-35(51-17-19-52(20-18-51)38(56)34-36(25(2)46-24-47-34)58-23-26-9-5-4-6-10-26)39(57)54-40(49-37(50-54)32-21-27-11-7-8-12-31(27)59-32)53(30)22-33(55)48-28-13-15-29(16-14-28)60(41,42,43,44)45/h4-16,21,24H,3,17-20,22-23H2,1-2H3,(H,48,55)
InChIKeyFFAFGKFIWZIXEA-UHFFFAOYSA-N
XLogP7.80
TPSA152.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.84
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[2-(1-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide with MolForge

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Related Compounds

N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(cyclohepten-1-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 176994302
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
2-[2-[(1S,5S)-3-bicyclo[3.1.0]hex-2-enyl]-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 176994349
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140622
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
tert-butyl 5-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-4-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 176994314
2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
CID 178087634
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-fluoro-5-methyl-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140696
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 177030868
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140686
2-[2-(cyclohepten-1-yl)-5-ethyl-6-[1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
CID 176994310
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177182022

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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 176994213) is 2-[2-(1-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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)c3OCc3ccccc3)CC2)c(=O)n2nc(-c3cc4ccccc4o3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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 FFAFGKFIWZIXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F5N9O5S/c1-3-30-35(51-17-19-52(20-18-51)38(56)34-36(25(2)46-24-47-34)58-23-26-9-5-4-6-10-26)39(57)54-40(49-37(50-54)32-21-27-11-7-8-12-31(27)59-32)53(30)22-33(55)48-28-13-15-29(16-14-28)60(41,42,43,44)45/h4-16,21,24H,3,17-20,22-23H2,1-2H3,(H,48,55).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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 849.84 g/mol, XLogP of 7.80, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-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 176994213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).