6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide

C31H33FN4O5S — CID 157280700

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide (PubChem CID 157280700) has the molecular formula C31H33FN4O5S and a molecular weight of 592.69 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide
• PubChem CID: 157280700
• Molecular Formula: C31H33FN4O5S
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.22
• IUPAC Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide
• SMILES: Cc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2OCCCCc2ccncc2)n1
• InChI: InChI=1S/C31H33FN4O5S/c1-21(2)20-41-26-18-24(17-25(32)19-26)28-11-10-27(30(37)36-42(38,39)29-9-6-7-22(3)34-29)31(35-28)40-16-5-4-8-23-12-14-33-15-13-23/h6-7,9-15,17-19,21H,4-5,8,16,20H2,1-3H3,(H,36,37)
• InChIKey: MFIRBMIMSSOSJD-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide (CID 157280700) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide.

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

The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide is Cc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2OCCCCc2ccncc2)n1.

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

The InChIKey is MFIRBMIMSSOSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5S/c1-21(2)20-41-26-18-24(17-25(32)19-26)28-11-10-27(30(37)36-42(38,39)29-9-6-7-22(3)34-29)31(35-28)40-16-5-4-8-23-12-14-33-15-13-23/h6-7,9-15,17-19,21H,4-5,8,16,20H2,1-3H3,(H,36,37).

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide has a molecular weight of 592.69 g/mol, XLogP of 5.54, 13 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]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(4-pyridin-4-ylbutoxy)pyridine-3-carboxamide is sourced from PubChem (CID 157280700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).