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

C28H29F2N7O4S — CID 171390231

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

2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]-N-(6-methoxypyridazin-3-yl)thiophene-3-carboxamide (PubChem CID 171390231) has the molecular formula C28H29F2N7O4S and a molecular weight of 597.65 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]-N-(6-methoxypyridazin-3-yl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]-N-(6-methoxypyridazin-3-yl)thiophene-3-carboxamide
• PubChem CID: 171390231
• Molecular Formula: C28H29F2N7O4S
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.20
• IUPAC Name: 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]-N-(6-methoxypyridazin-3-yl)thiophene-3-carboxamide
• SMILES: CONC(=O)Nc1ccc(-c2sc(NCc3c(F)cccc3F)c(C(=O)Nc3ccc(OC)nn3)c2CN(C)C)cc1
• InChI: InChI=1S/C28H29F2N7O4S/c1-37(2)15-19-24(26(38)33-22-12-13-23(40-3)35-34-22)27(31-14-18-20(29)6-5-7-21(18)30)42-25(19)16-8-10-17(11-9-16)32-28(39)36-41-4/h5-13,31H,14-15H2,1-4H3,(H2,32,36,39)(H,33,34,38)
• InChIKey: YXBJTXSDAANJFS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 129.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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]-5-[4-(methoxycarbamoylamino)phenyl]-N-(6-methoxypyridazin-3-yl)thiophene-3-carboxamide?

The IUPAC name of 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]-N-(6-methoxypyridazin-3-yl)thiophene-3-carboxamide (CID 171390231) is 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]-N-(6-methoxypyridazin-3-yl)thiophene-3-carboxamide.

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

The canonical SMILES for 2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]-N-(6-methoxypyridazin-3-yl)thiophene-3-carboxamide is CONC(=O)Nc1ccc(-c2sc(NCc3c(F)cccc3F)c(C(=O)Nc3ccc(OC)nn3)c2CN(C)C)cc1.

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

The InChIKey is YXBJTXSDAANJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O4S/c1-37(2)15-19-24(26(38)33-22-12-13-23(40-3)35-34-22)27(31-14-18-20(29)6-5-7-21(18)30)42-25(19)16-8-10-17(11-9-16)32-28(39)36-41-4/h5-13,31H,14-15H2,1-4H3,(H2,32,36,39)(H,33,34,38).

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

2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]-N-(6-methoxypyridazin-3-yl)thiophene-3-carboxamide has a molecular weight of 597.65 g/mol, XLogP of 5.10, 11 rotatable bonds, 4 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]-5-[4-(methoxycarbamoylamino)phenyl]-N-(6-methoxypyridazin-3-yl)thiophene-3-carboxamide is sourced from PubChem (CID 171390231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).