2-amino-6-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile

C26H20FN5O5S — CID 4294071

About 2-amino-6-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 4294071) has the molecular formula C26H20FN5O5S and a molecular weight of 533.54 g/mol. Its IUPAC name is 2-amino-6-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile
• PubChem CID: 4294071
• Molecular Formula: C26H20FN5O5S
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.12
• IUPAC Name: 2-amino-6-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile
• SMILES: COc1cc(-c2c(C#N)c(N)nc(SC3CC(=O)N(c4ccc(F)cc4)C3=O)c2C#N)cc(OC)c1OC
• InChI: InChI=1S/C26H20FN5O5S/c1-35-18-8-13(9-19(36-2)23(18)37-3)22-16(11-28)24(30)31-25(17(22)12-29)38-20-10-21(33)32(26(20)34)15-6-4-14(27)5-7-15/h4-9,20H,10H2,1-3H3,(H2,30,31)
• InChIKey: KGGSTVNFSLKICH-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 151.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-6-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile (CID 4294071) is 2-amino-6-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile.

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

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

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

The InChIKey is KGGSTVNFSLKICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O5S/c1-35-18-8-13(9-19(36-2)23(18)37-3)22-16(11-28)24(30)31-25(17(22)12-29)38-20-10-21(33)32(26(20)34)15-6-4-14(27)5-7-15/h4-9,20H,10H2,1-3H3,(H2,30,31).

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

2-amino-6-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 533.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 4294071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).