N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C31H29FN4O5S — CID 121252746

About N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 121252746) has the molecular formula C31H29FN4O5S and a molecular weight of 588.66 g/mol. Its IUPAC name is N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
• PubChem CID: 121252746
• Molecular Formula: C31H29FN4O5S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.18
• IUPAC Name: N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
• SMILES: Cc1cc(C)c(Oc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(C#N)n2)c(C)c1
• InChI: InChI=1S/C31H29FN4O5S/c1-18(2)17-40-25-14-22(13-23(32)15-25)27-10-9-26(31(35-27)41-29-20(4)11-19(3)12-21(29)5)30(37)36-42(38,39)28-8-6-7-24(16-33)34-28/h6-15,18H,17H2,1-5H3,(H,36,37)
• InChIKey: DSSUNKANLFYXBP-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

The IUPAC name of N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 121252746) is N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

The canonical SMILES for N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is Cc1cc(C)c(Oc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(C#N)n2)c(C)c1.

What is the InChIKey of N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

The InChIKey is DSSUNKANLFYXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5S/c1-18(2)17-40-25-14-22(13-23(32)15-25)27-10-9-26(31(35-27)41-29-20(4)11-19(3)12-21(29)5)30(37)36-42(38,39)28-8-6-7-24(16-33)34-28/h6-15,18H,17H2,1-5H3,(H,36,37).

What are the key properties of N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 588.66 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-cyano-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 121252746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).