4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C25H23ClF4IN5O5S — CID 170385415

About 4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170385415) has the molecular formula C25H23ClF4IN5O5S and a molecular weight of 743.90 g/mol. Its IUPAC name is 4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 170385415
• Molecular Formula: C25H23ClF4IN5O5S
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.01
• IUPAC Name: 4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: Cc1c(Oc2cccc(NS(=O)(=O)N3CCC3)c2Cl)c(C(=O)NCC(F)(F)F)c(Nc2ccc(I)cc2F)n(C)c1=O
• InChI: InChI=1S/C25H23ClF4IN5O5S/c1-13-21(41-18-6-3-5-17(20(18)26)34-42(39,40)36-9-4-10-36)19(23(37)32-12-25(28,29)30)22(35(2)24(13)38)33-16-8-7-14(31)11-15(16)27/h3,5-8,11,33-34H,4,9-10,12H2,1-2H3,(H,32,37)
• InChIKey: OPUDHYDQXYASQE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The IUPAC name of 4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170385415) is 4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

What is the SMILES notation for 4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The canonical SMILES for 4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is Cc1c(Oc2cccc(NS(=O)(=O)N3CCC3)c2Cl)c(C(=O)NCC(F)(F)F)c(Nc2ccc(I)cc2F)n(C)c1=O.

What is the InChIKey of 4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The InChIKey is OPUDHYDQXYASQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4IN5O5S/c1-13-21(41-18-6-3-5-17(20(18)26)34-42(39,40)36-9-4-10-36)19(23(37)32-12-25(28,29)30)22(35(2)24(13)38)33-16-8-7-14(31)11-15(16)27/h3,5-8,11,33-34H,4,9-10,12H2,1-2H3,(H,32,37).

What are the key properties of 4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 743.90 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(azetidin-1-ylsulfonylamino)-2-chlorophenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170385415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).