methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate

C37H36F4N6O3S — CID 90218593

About methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate

methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate (PubChem CID 90218593) has the molecular formula C37H36F4N6O3S and a molecular weight of 720.79 g/mol. Its IUPAC name is methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate
• PubChem CID: 90218593
• Molecular Formula: C37H36F4N6O3S
• Molecular Weight: 720.79 g/mol
• Exact Mass: 720.25
• IUPAC Name: methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)N(C)c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C37H36F4N6O3S/c1-36(2,33(49)50-4)45(3)34-44-43-31(47(34)20-23-8-12-25(13-9-23)26-14-16-27(17-15-26)37(39,40)41)21-46-30-7-5-6-29(30)32(48)42-35(46)51-22-24-10-18-28(38)19-11-24/h8-19H,5-7,20-22H2,1-4H3
• InChIKey: POMAWRSXTXLKIU-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 95.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.79
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate?

The IUPAC name of methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate (CID 90218593) is methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate?

The canonical SMILES for methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate is COC(=O)C(C)(C)N(C)c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate?

The InChIKey is POMAWRSXTXLKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F4N6O3S/c1-36(2,33(49)50-4)45(3)34-44-43-31(47(34)20-23-8-12-25(13-9-23)26-14-16-27(17-15-26)37(39,40)41)21-46-30-7-5-6-29(30)32(48)42-35(46)51-22-24-10-18-28(38)19-11-24/h8-19H,5-7,20-22H2,1-4H3.

What are the key properties of methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate?

methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate has a molecular weight of 720.79 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 90218593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).