1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid

C43H49F4N7O7S — CID 90219038

About 1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid

1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid (PubChem CID 90219038) has the molecular formula C43H49F4N7O7S and a molecular weight of 883.97 g/mol. Its IUPAC name is 1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid
• PubChem CID: 90219038
• Molecular Formula: C43H49F4N7O7S
• Molecular Weight: 883.97 g/mol
• Exact Mass: 883.34
• IUPAC Name: 1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid
• SMILES: CCN(CC)CN(C)C(C)c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C39H43F4N7OS.C4H6O6/c1-5-48(6-2)25-47(4)26(3)36-46-45-35(50(36)22-27-10-14-29(15-11-27)30-16-18-31(19-17-30)39(41,42)43)23-49-34-9-7-8-33(34)37(51)44-38(49)52-24-28-12-20-32(40)21-13-28;5-1(3(7)8)2(6)4(9)10/h10-21,26H,5-9,22-25H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: FNAPELPWEPHXLE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 187.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.97
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid?

The IUPAC name of 1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid (CID 90219038) is 1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid?

The canonical SMILES for 1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid is CCN(CC)CN(C)C(C)c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid?

The InChIKey is FNAPELPWEPHXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F4N7OS.C4H6O6/c1-5-48(6-2)25-47(4)26(3)36-46-45-35(50(36)22-27-10-14-29(15-11-27)30-16-18-31(19-17-30)39(41,42)43)23-49-34-9-7-8-33(34)37(51)44-38(49)52-24-28-12-20-32(40)21-13-28;5-1(3(7)8)2(6)4(9)10/h10-21,26H,5-9,22-25H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid?

1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid has a molecular weight of 883.97 g/mol, XLogP of 5.71, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[1-[diethylaminomethyl(methyl)amino]ethyl]-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;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 90219038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).