N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide

C29H28F3N7O — CID 146476133

About N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide

N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide (PubChem CID 146476133) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
• PubChem CID: 146476133
• Molecular Formula: C29H28F3N7O
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.23
• IUPAC Name: N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
• SMILES: CN(C)C1CCN(Cc2cc(NC(=O)c3cncc(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C29H28F3N7O/c1-37(2)25-7-10-38(11-8-25)19-21-13-23(29(30,31)32)15-24(14-21)36-28(40)22-12-20(16-33-17-22)5-6-26-18-34-27-4-3-9-35-39(26)27/h3-4,9,12-18,25H,7-8,10-11,19H2,1-2H3,(H,36,40)
• InChIKey: LGWOFGLIXHVTBX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide (CID 146476133) is N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The canonical SMILES for N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide is CN(C)C1CCN(Cc2cc(NC(=O)c3cncc(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The InChIKey is LGWOFGLIXHVTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-37(2)25-7-10-38(11-8-25)19-21-13-23(29(30,31)32)15-24(14-21)36-28(40)22-12-20(16-33-17-22)5-6-26-18-34-27-4-3-9-35-39(26)27/h3-4,9,12-18,25H,7-8,10-11,19H2,1-2H3,(H,36,40).

What are the key properties of N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 146476133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).