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

C39H41F4N7OS — CID 90218666

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

1-[[5-[[(1-ethylpyrrolidin-2-yl)-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 90218666) has the molecular formula C39H41F4N7OS and a molecular weight of 731.86 g/mol. Its IUPAC name is 1-[[5-[[(1-ethylpyrrolidin-2-yl)-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[[5-[[(1-ethylpyrrolidin-2-yl)-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
• PubChem CID: 90218666
• Molecular Formula: C39H41F4N7OS
• Molecular Weight: 731.86 g/mol
• Exact Mass: 731.30
• IUPAC Name: 1-[[5-[[(1-ethylpyrrolidin-2-yl)-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
• SMILES: CCN1CCCC1N(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C39H41F4N7OS/c1-3-48-21-5-8-36(48)47(2)23-34-45-46-35(50(34)22-26-9-13-28(14-10-26)29-15-17-30(18-16-29)39(41,42)43)24-49-33-7-4-6-32(33)37(51)44-38(49)52-25-27-11-19-31(40)20-12-27/h9-20,36H,3-8,21-25H2,1-2H3
• InChIKey: MOOUDEKNZFQEPH-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 72.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[[5-[[(1-ethylpyrrolidin-2-yl)-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 90218666) is 1-[[5-[[(1-ethylpyrrolidin-2-yl)-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

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

The canonical SMILES for 1-[[5-[[(1-ethylpyrrolidin-2-yl)-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CCN1CCCC1N(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is MOOUDEKNZFQEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F4N7OS/c1-3-48-21-5-8-36(48)47(2)23-34-45-46-35(50(34)22-26-9-13-28(14-10-26)29-15-17-30(18-16-29)39(41,42)43)24-49-33-7-4-6-32(33)37(51)44-38(49)52-25-27-11-19-31(40)20-12-27/h9-20,36H,3-8,21-25H2,1-2H3.

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

1-[[5-[[(1-ethylpyrrolidin-2-yl)-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 731.86 g/mol, XLogP of 7.41, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[[(1-ethylpyrrolidin-2-yl)-methylamino]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 90218666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).