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

C29H28F3N7O — CID 146476037

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

N-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide (PubChem CID 146476037) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is N-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
• PubChem CID: 146476037
• Molecular Formula: C29H28F3N7O
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.23
• IUPAC Name: N-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
• SMILES: CN(C)[C@H]1CCCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)C1
• InChI: InChI=1S/C29H28F3N7O/c1-37(2)25-5-4-12-38(19-25)18-21-8-9-23(14-26(21)29(30,31)32)36-28(40)22-13-20(15-33-16-22)7-10-24-17-34-27-6-3-11-35-39(24)27/h3,6,8-9,11,13-17,25H,4-5,12,18-19H2,1-2H3,(H,36,40)/t25-/m0/s1
• InChIKey: HISUKPIAJICJPU-VWLOTQADSA-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-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide (CID 146476037) is N-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide is CN(C)[C@H]1CCCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)C1.

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

The InChIKey is HISUKPIAJICJPU-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-37(2)25-5-4-12-38(19-25)18-21-8-9-23(14-26(21)29(30,31)32)36-28(40)22-13-20(15-33-16-22)7-10-24-17-34-27-6-3-11-35-39(24)27/h3,6,8-9,11,13-17,25H,4-5,12,18-19H2,1-2H3,(H,36,40)/t25-/m0/s1.

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

N-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(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-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 146476037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).