[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C35H26FN5O8S — CID 21172993

About [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172993) has the molecular formula C35H26FN5O8S and a molecular weight of 695.68 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172993
• Molecular Formula: C35H26FN5O8S
• Molecular Weight: 695.68 g/mol
• Exact Mass: 695.15
• IUPAC Name: [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1cc(-c2c(C#N)c(N)nc(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(F)cc5)cc4)C3=O)c2C#N)cc(OC)c1OC
• InChI: InChI=1S/C35H26FN5O8S/c1-46-26-12-20(13-27(47-2)31(26)48-3)30-23(15-37)32(39)40-33(24(30)16-38)50-28-14-29(43)41(34(28)44)22-10-6-19(7-11-22)35(45)49-17-25(42)18-4-8-21(36)9-5-18/h4-13,28H,14,17H2,1-3H3,(H2,39,40)
• InChIKey: WPKOIMACZGVLSB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 194.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172993) is [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1cc(-c2c(C#N)c(N)nc(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(F)cc5)cc4)C3=O)c2C#N)cc(OC)c1OC.

What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is WPKOIMACZGVLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN5O8S/c1-46-26-12-20(13-27(47-2)31(26)48-3)30-23(15-37)32(39)40-33(24(30)16-38)50-28-14-29(43)41(34(28)44)22-10-6-19(7-11-22)35(45)49-17-25(42)18-4-8-21(36)9-5-18/h4-13,28H,14,17H2,1-3H3,(H2,39,40).

What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 695.68 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).