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

C28H34FN3O5S — CID 159492104

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-hydroxy-4-methylpentyl)-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide (PubChem CID 159492104) has the molecular formula C28H34FN3O5S and a molecular weight of 543.66 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-hydroxy-4-methylpentyl)-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-hydroxy-4-methylpentyl)-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
• PubChem CID: 159492104
• Molecular Formula: C28H34FN3O5S
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.22
• IUPAC Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-hydroxy-4-methylpentyl)-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
• SMILES: Cc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2CCCC(C)(C)O)n1
• InChI: InChI=1S/C28H34FN3O5S/c1-18(2)17-37-22-15-20(14-21(29)16-22)24-12-11-23(25(31-24)9-7-13-28(4,5)34)27(33)32-38(35,36)26-10-6-8-19(3)30-26/h6,8,10-12,14-16,18,34H,7,9,13,17H2,1-5H3,(H,32,33)
• InChIKey: SOAWTXQWNQSXKH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-hydroxy-4-methylpentyl)-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide (CID 159492104) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-hydroxy-4-methylpentyl)-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-hydroxy-4-methylpentyl)-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide is Cc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2CCCC(C)(C)O)n1.

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

The InChIKey is SOAWTXQWNQSXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5S/c1-18(2)17-37-22-15-20(14-21(29)16-22)24-12-11-23(25(31-24)9-7-13-28(4,5)34)27(33)32-38(35,36)26-10-6-8-19(3)30-26/h6,8,10-12,14-16,18,34H,7,9,13,17H2,1-5H3,(H,32,33).

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-hydroxy-4-methylpentyl)-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-hydroxy-4-methylpentyl)-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 159492104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).