6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide

C28H27FN4O5S — CID 131989484

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide (PubChem CID 131989484) has the molecular formula C28H27FN4O5S and a molecular weight of 550.61 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
• PubChem CID: 131989484
• Molecular Formula: C28H27FN4O5S
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.17
• IUPAC Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(OC(C)c3cccnc3)n2)c1
• InChI: InChI=1S/C28H27FN4O5S/c1-18(2)17-37-23-14-21(13-22(29)15-23)25-10-9-24(27(34)33-39(35,36)26-8-4-5-12-31-26)28(32-25)38-19(3)20-7-6-11-30-16-20/h4-16,18-19H,17H2,1-3H3,(H,33,34)
• InChIKey: SZONXKFLFCSDLO-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?

The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide (CID 131989484) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide.

What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?

The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(OC(C)c3cccnc3)n2)c1.

What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?

The InChIKey is SZONXKFLFCSDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O5S/c1-18(2)17-37-23-14-21(13-22(29)15-23)25-10-9-24(27(34)33-39(35,36)26-8-4-5-12-31-26)28(32-25)38-19(3)20-7-6-11-30-16-20/h4-16,18-19H,17H2,1-3H3,(H,33,34).

What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(1-pyridin-3-ylethoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 131989484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).