2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen

C30H41F2N3O3 — CID 176694721

About 2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen

2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen (PubChem CID 176694721) has the molecular formula C30H41F2N3O3 and a molecular weight of 529.67 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen
• PubChem CID: 176694721
• Molecular Formula: C30H41F2N3O3
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.31
• IUPAC Name: 2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen
• SMILES: CC.CC.Cc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3ccc(O)c(O)c3)c2C)c1.[H][H]
• InChI: InChI=1S/C26H27F2N3O3.2C2H6.H2/c1-16-5-3-6-19(13-16)30-25(34)23-17(2)20(18-7-8-21(32)22(33)14-18)15-29-24(23)31-11-4-9-26(27,28)10-12-31;2*1-2;/h3,5-8,13-15,32-33H,4,9-12H2,1-2H3,(H,30,34);2*1-2H3;1H
• InChIKey: QSDMWDUWJRBUOD-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 85.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen?

The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen (CID 176694721) is 2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen.

What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen?

The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen is CC.CC.Cc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3ccc(O)c(O)c3)c2C)c1.[H][H].

What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen?

The InChIKey is QSDMWDUWJRBUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3.2C2H6.H2/c1-16-5-3-6-19(13-16)30-25(34)23-17(2)20(18-7-8-21(32)22(33)14-18)15-29-24(23)31-11-4-9-26(27,28)10-12-31;2*1-2;/h3,5-8,13-15,32-33H,4,9-12H2,1-2H3,(H,30,34);2*1-2H3;1H.

What are the key properties of 2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen?

2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen has a molecular weight of 529.67 g/mol, XLogP of 7.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoroazepan-1-yl)-5-(3,4-dihydroxyphenyl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 176694721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).