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

C31H32F5N9O4S — CID 176994349

IUPAC2-[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
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=C[C@H]4C[C@H]4C3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C31H32F5N9O4S/c1-3-23-26(42-8-10-43(11-9-42)29(48)25-27(47)17(2)37-16-38-25)30(49)45-31(40-28(41-45)20-13-18-12-19(18)14-20)44(23)15-24(46)39-21-4-6-22(7-5-21)50(32,33,34,35)36/h4-7,13,16,18-19,47H,3,8-12,14-15H2,1-2H3,(H,39,46)/t18-,19+/m1/s1
InChIKeyBLTOJRJZMCKQBH-MOPGFXCFSA-N
MW721.71 g/mol
LogP4.94
Rot. Bonds8

About 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

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 (PubChem CID 176994349) has the molecular formula C31H32F5N9O4S and a molecular weight of 721.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176994349
Molecular FormulaC31H32F5N9O4S
Molecular Weight721.71 g/mol
Exact Mass721.22
IUPAC Name2-[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
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=C[C@H]4C[C@H]4C3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C31H32F5N9O4S/c1-3-23-26(42-8-10-43(11-9-42)29(48)25-27(47)17(2)37-16-38-25)30(49)45-31(40-28(41-45)20-13-18-12-19(18)14-20)44(23)15-24(46)39-21-4-6-22(7-5-21)50(32,33,34,35)36/h4-7,13,16,18-19,47H,3,8-12,14-15H2,1-2H3,(H,39,46)/t18-,19+/m1/s1
InChIKeyBLTOJRJZMCKQBH-MOPGFXCFSA-N
XLogP4.94
TPSA150.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.71
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
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-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 166140915
N-[5-chloro-4-(trifluoromethyl)thiophen-2-yl]-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]acetamide
CID 177182091
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-[3-propyl-3-(trifluoromethyl)cyclobutyl]acetamide;propane
CID 177030827
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-[4-(trifluoromethyl)cuban-1-yl]acetamide
CID 176804013
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
2-[2-(7,7-dideuterio-5,6-dihydro-2H-oxepin-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-[3-methyl-4-(trifluoromethyl)thiophen-2-yl]acetamide
CID 177182079
N-(3-cyclopropylbut-3-enyl)-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]acetamide
CID 176929335

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(C3=C[C@H]4C[C@H]4C3)nc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is BLTOJRJZMCKQBH-MOPGFXCFSA-N. The full InChI is InChI=1S/C31H32F5N9O4S/c1-3-23-26(42-8-10-43(11-9-42)29(48)25-27(47)17(2)37-16-38-25)30(49)45-31(40-28(41-45)20-13-18-12-19(18)14-20)44(23)15-24(46)39-21-4-6-22(7-5-21)50(32,33,34,35)36/h4-7,13,16,18-19,47H,3,8-12,14-15H2,1-2H3,(H,39,46)/t18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 721.71 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176994349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).