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]amino]-2-methylpropanoate

C36H34F4N6O3S — CID 90218918

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]amino]-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]amino]-2-methylpropanoate (PubChem CID 90218918) has the molecular formula C36H34F4N6O3S and a molecular weight of 706.77 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]amino]-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]amino]-2-methylpropanoate
• PubChem CID: 90218918
• Molecular Formula: C36H34F4N6O3S
• Molecular Weight: 706.77 g/mol
• Exact Mass: 706.23
• 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]amino]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)Nc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C36H34F4N6O3S/c1-35(2,32(48)49-3)42-33-44-43-30(46(33)19-22-7-11-24(12-8-22)25-13-15-26(16-14-25)36(38,39)40)20-45-29-6-4-5-28(29)31(47)41-34(45)50-21-23-9-17-27(37)18-10-23/h7-18H,4-6,19-21H2,1-3H3,(H,42,44)
• InChIKey: SDBQERHMFAEVKK-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.77
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
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]amino]-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]amino]-2-methylpropanoate (CID 90218918) 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]amino]-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]amino]-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]amino]-2-methylpropanoate is COC(=O)C(C)(C)Nc1nnc(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]amino]-2-methylpropanoate?

The InChIKey is SDBQERHMFAEVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F4N6O3S/c1-35(2,32(48)49-3)42-33-44-43-30(46(33)19-22-7-11-24(12-8-22)25-13-15-26(16-14-25)36(38,39)40)20-45-29-6-4-5-28(29)31(47)41-34(45)50-21-23-9-17-27(37)18-10-23/h7-18H,4-6,19-21H2,1-3H3,(H,42,44).

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]amino]-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]amino]-2-methylpropanoate has a molecular weight of 706.77 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 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]amino]-2-methylpropanoate is sourced from PubChem (CID 90218918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).