2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide

C26H24F2N6O4S — CID 170371084

About 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide

2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide (PubChem CID 170371084) has the molecular formula C26H24F2N6O4S and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide
• PubChem CID: 170371084
• Molecular Formula: C26H24F2N6O4S
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.15
• IUPAC Name: 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide
• SMILES: COc1ccc(NC(=O)c2c(NCc3c(F)cccc3F)sc(-c3ccc([N+](=O)[O-])cc3)c2CN(C)C)nn1
• InChI: InChI=1S/C26H24F2N6O4S/c1-33(2)14-18-23(25(35)30-21-11-12-22(38-3)32-31-21)26(29-13-17-19(27)5-4-6-20(17)28)39-24(18)15-7-9-16(10-8-15)34(36)37/h4-12,29H,13-14H2,1-3H3,(H,30,31,35)
• InChIKey: JUUSITGNNVYJEP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 122.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide?

The IUPAC name of 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide (CID 170371084) is 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide.

What is the SMILES notation for 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide?

The canonical SMILES for 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NCc3c(F)cccc3F)sc(-c3ccc([N+](=O)[O-])cc3)c2CN(C)C)nn1.

What is the InChIKey of 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide?

The InChIKey is JUUSITGNNVYJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O4S/c1-33(2)14-18-23(25(35)30-21-11-12-22(38-3)32-31-21)26(29-13-17-19(27)5-4-6-20(17)28)39-24(18)15-7-9-16(10-8-15)34(36)37/h4-12,29H,13-14H2,1-3H3,(H,30,31,35).

What are the key properties of 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide?

2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide has a molecular weight of 554.58 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide is sourced from PubChem (CID 170371084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).