[4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate

C26H31FN6O8 — CID 56641693

About [4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate

[4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate (PubChem CID 56641693) has the molecular formula C26H31FN6O8 and a molecular weight of 583.62 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate.

Molecular Properties

• Compound Name: [4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate
• PubChem CID: 56641693
• Molecular Formula: C26H31FN6O8
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.28
• IUPAC Name: [4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate
• SMILES: [2H]C([2H])([2H])c1nnc(C(=O)NC(c2nc(C(=O)NCc3ccc(F)cc3)c(OC(=O)CCOCCOC)c(=O)n2C)(C([2H])([2H])[2H])C([2H])([2H])[2H])o1
• InChI: InChI=1S/C26H31FN6O8/c1-15-31-32-23(40-15)22(36)30-26(2,3)25-29-19(21(35)28-14-16-6-8-17(27)9-7-16)20(24(37)33(25)4)41-18(34)10-11-39-13-12-38-5/h6-9H,10-14H2,1-5H3,(H,28,35)(H,30,36)/i1D3,2D3,3D3
• InChIKey: QKNHRFIUUMHRAA-GQALSZNTSA-N
• XLogP: 1.16
• TPSA: 176.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate?

The IUPAC name of [4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate (CID 56641693) is [4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate.

What is the SMILES notation for [4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate?

The canonical SMILES for [4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate is [2H]C([2H])([2H])c1nnc(C(=O)NC(c2nc(C(=O)NCc3ccc(F)cc3)c(OC(=O)CCOCCOC)c(=O)n2C)(C([2H])([2H])[2H])C([2H])([2H])[2H])o1.

What is the InChIKey of [4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate?

The InChIKey is QKNHRFIUUMHRAA-GQALSZNTSA-N. The full InChI is InChI=1S/C26H31FN6O8/c1-15-31-32-23(40-15)22(36)30-26(2,3)25-29-19(21(35)28-14-16-6-8-17(27)9-7-16)20(24(37)33(25)4)41-18(34)10-11-39-13-12-38-5/h6-9H,10-14H2,1-5H3,(H,28,35)(H,30,36)/i1D3,2D3,3D3.

What are the key properties of [4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate?

[4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate has a molecular weight of 583.62 g/mol, XLogP of 1.16, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-fluorophenyl)methylcarbamoyl]-2-[1,1,1,3,3,3-hexadeuterio-2-[[5-(trideuteriomethyl)-1,3,4-oxadiazole-2-carbonyl]amino]propan-2-yl]-1-methyl-6-oxopyrimidin-5-yl] 3-(2-methoxyethoxy)propanoate is sourced from PubChem (CID 56641693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).