6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C27H24FN3O5S — CID 131989400

About 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 131989400) has the molecular formula C27H24FN3O5S and a molecular weight of 521.57 g/mol. Its IUPAC name is 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
• PubChem CID: 131989400
• Molecular Formula: C27H24FN3O5S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.14
• IUPAC Name: 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
• SMILES: Cc1cc(C)c(Oc2nc(-c3cc(CO)ccc3F)ccc2C(=O)NS(=O)(=O)c2ccccn2)c(C)c1
• InChI: InChI=1S/C27H24FN3O5S/c1-16-12-17(2)25(18(3)13-16)36-27-20(26(33)31-37(34,35)24-6-4-5-11-29-24)8-10-23(30-27)21-14-19(15-32)7-9-22(21)28/h4-14,32H,15H2,1-3H3,(H,31,33)
• InChIKey: OKSUPEUZOABNSW-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

The IUPAC name of 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 131989400) is 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

What is the SMILES notation for 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

The canonical SMILES for 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is Cc1cc(C)c(Oc2nc(-c3cc(CO)ccc3F)ccc2C(=O)NS(=O)(=O)c2ccccn2)c(C)c1.

What is the InChIKey of 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

The InChIKey is OKSUPEUZOABNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5S/c1-16-12-17(2)25(18(3)13-16)36-27-20(26(33)31-37(34,35)24-6-4-5-11-29-24)8-10-23(30-27)21-14-19(15-32)7-9-22(21)28/h4-14,32H,15H2,1-3H3,(H,31,33).

What are the key properties of 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 131989400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).