4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

C28H30FN7O4S — CID 164798241

About 4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 164798241) has the molecular formula C28H30FN7O4S and a molecular weight of 579.66 g/mol. Its IUPAC name is 4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 164798241
• Molecular Formula: C28H30FN7O4S
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.21
• IUPAC Name: 4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• SMILES: [C-]#[N+]c1ccc(N2CCC(NS(=O)(=O)c3ccc(OCC)c(-c4nn5c(CCC)nc(C)c5c(=O)[nH]4)c3)C2)cc1F
• InChI: InChI=1S/C28H30FN7O4S/c1-5-7-25-31-17(3)26-28(37)32-27(33-36(25)26)21-15-20(9-11-24(21)40-6-2)41(38,39)34-18-12-13-35(16-18)19-8-10-23(30-4)22(29)14-19/h8-11,14-15,18,34H,5-7,12-13,16H2,1-3H3,(H,32,33,37)
• InChIKey: GTTJXXSFDDIUOW-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 126.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The IUPAC name of 4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 164798241) is 4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The canonical SMILES for 4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is [C-]#[N+]c1ccc(N2CCC(NS(=O)(=O)c3ccc(OCC)c(-c4nn5c(CCC)nc(C)c5c(=O)[nH]4)c3)C2)cc1F.

What is the InChIKey of 4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The InChIKey is GTTJXXSFDDIUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O4S/c1-5-7-25-31-17(3)26-28(37)32-27(33-36(25)26)21-15-20(9-11-24(21)40-6-2)41(38,39)34-18-12-13-35(16-18)19-8-10-23(30-4)22(29)14-19/h8-11,14-15,18,34H,5-7,12-13,16H2,1-3H3,(H,32,33,37).

What are the key properties of 4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 579.66 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[1-(3-fluoro-4-isocyanophenyl)pyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 164798241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).