6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(E)-4,4,4-trifluorobut-2-enoxy]pyridine-3-carboxamide

C26H25F4N3O5S — CID 159034773

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(E)-4,4,4-trifluorobut-2-enoxy]pyridine-3-carboxamide

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(E)-4,4,4-trifluorobut-2-enoxy]pyridine-3-carboxamide (PubChem CID 159034773) has the molecular formula C26H25F4N3O5S and a molecular weight of 567.56 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(E)-4,4,4-trifluorobut-2-enoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(E)-4,4,4-trifluorobut-2-enoxy]pyridine-3-carboxamide
• PubChem CID: 159034773
• Molecular Formula: C26H25F4N3O5S
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.15
• IUPAC Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(E)-4,4,4-trifluorobut-2-enoxy]pyridine-3-carboxamide
• SMILES: Cc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2OC/C=C/C(F)(F)F)n1
• InChI: InChI=1S/C26H25F4N3O5S/c1-16(2)15-38-20-13-18(12-19(27)14-20)22-9-8-21(25(32-22)37-11-5-10-26(28,29)30)24(34)33-39(35,36)23-7-4-6-17(3)31-23/h4-10,12-14,16H,11,15H2,1-3H3,(H,33,34)/b10-5+
• InChIKey: OTBKAKCWIYRSEV-BJMVGYQFSA-N
• XLogP: 5.24
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[(E)-4,4,4-trifluorobut-2-enoxy]pyridine-3-carboxamide?

The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(E)-4,4,4-trifluorobut-2-enoxy]pyridine-3-carboxamide (CID 159034773) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(E)-4,4,4-trifluorobut-2-enoxy]pyridine-3-carboxamide.

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

The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(E)-4,4,4-trifluorobut-2-enoxy]pyridine-3-carboxamide is Cc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2OC/C=C/C(F)(F)F)n1.

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

The InChIKey is OTBKAKCWIYRSEV-BJMVGYQFSA-N. The full InChI is InChI=1S/C26H25F4N3O5S/c1-16(2)15-38-20-13-18(12-19(27)14-20)22-9-8-21(25(32-22)37-11-5-10-26(28,29)30)24(34)33-39(35,36)23-7-4-6-17(3)31-23/h4-10,12-14,16H,11,15H2,1-3H3,(H,33,34)/b10-5+.

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(E)-4,4,4-trifluorobut-2-enoxy]pyridine-3-carboxamide has a molecular weight of 567.56 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(E)-4,4,4-trifluorobut-2-enoxy]pyridine-3-carboxamide is sourced from PubChem (CID 159034773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).