2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide

C36H34FN3O6S — CID 121260783

About 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide

2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide (PubChem CID 121260783) has the molecular formula C36H34FN3O6S and a molecular weight of 655.75 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
• PubChem CID: 121260783
• Molecular Formula: C36H34FN3O6S
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.22
• IUPAC Name: 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
• SMILES: Cc1cccc(C)c1Oc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1ccc(OCc2ccccc2)cn1
• InChI: InChI=1S/C36H34FN3O6S/c1-23(2)21-44-30-18-27(17-28(37)19-30)32-15-14-31(36(39-32)46-34-24(3)9-8-10-25(34)4)35(41)40-47(42,43)33-16-13-29(20-38-33)45-22-26-11-6-5-7-12-26/h5-20,23H,21-22H2,1-4H3,(H,40,41)
• InChIKey: USELBYMNAMVHKK-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 116.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide (CID 121260783) is 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide is Cc1cccc(C)c1Oc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1ccc(OCc2ccccc2)cn1.

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

The InChIKey is USELBYMNAMVHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN3O6S/c1-23(2)21-44-30-18-27(17-28(37)19-30)32-15-14-31(36(39-32)46-34-24(3)9-8-10-25(34)4)35(41)40-47(42,43)33-16-13-29(20-38-33)45-22-26-11-6-5-7-12-26/h5-20,23H,21-22H2,1-4H3,(H,40,41).

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

2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide has a molecular weight of 655.75 g/mol, XLogP of 7.42, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenoxy)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(5-phenylmethoxy-2-pyridinyl)sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 121260783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).