N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide

C31H30F3N7O3 — CID 171396052

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (PubChem CID 171396052) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 171396052
• Molecular Formula: C31H30F3N7O3
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.24
• IUPAC Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(OCC6COC6)nn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H30F3N7O3/c1-39-8-10-40(11-9-39)17-23-3-4-25(13-27(23)31(32,33)34)37-30(42)24-12-21(14-35-15-24)2-5-26-16-36-28-6-7-29(38-41(26)28)44-20-22-18-43-19-22/h3-4,6-7,12-16,22H,8-11,17-20H2,1H3,(H,37,42)
• InChIKey: BLXSKDDZXZMLIN-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (CID 171396052) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(OCC6COC6)nn45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?

The InChIKey is BLXSKDDZXZMLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-39-8-10-40(11-9-39)17-23-3-4-25(13-27(23)31(32,33)34)37-30(42)24-12-21(14-35-15-24)2-5-26-16-36-28-6-7-29(38-41(26)28)44-20-22-18-43-19-22/h3-4,6-7,12-16,22H,8-11,17-20H2,1H3,(H,37,42).

What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide has a molecular weight of 605.62 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(oxetan-3-ylmethoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 171396052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).