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

C33H35F3N8O2 — CID 169237128

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

5-[2-[6-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 169237128) has the molecular formula C33H35F3N8O2 and a molecular weight of 632.69 g/mol. Its IUPAC name is 5-[2-[6-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[6-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 169237128
• Molecular Formula: C33H35F3N8O2
• Molecular Weight: 632.69 g/mol
• Exact Mass: 632.28
• IUPAC Name: 5-[2-[6-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(N(C)C6CCOCC6)nn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C33H35F3N8O2/c1-41-11-13-43(14-12-41)22-24-4-5-26(18-29(24)33(34,35)36)39-32(45)25-17-23(19-37-20-25)3-6-28-21-38-30-7-8-31(40-44(28)30)42(2)27-9-15-46-16-10-27/h4-5,7-8,17-21,27H,9-16,22H2,1-2H3,(H,39,45)
• InChIKey: YIMABNDATYIDPH-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 91.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.69
LogP ≤ 5	4.16
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 5-[2-[6-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-[2-[6-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 169237128) is 5-[2-[6-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-[2-[6-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(N(C)C6CCOCC6)nn45)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is YIMABNDATYIDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8O2/c1-41-11-13-43(14-12-41)22-24-4-5-26(18-29(24)33(34,35)36)39-32(45)25-17-23(19-37-20-25)3-6-28-21-38-30-7-8-31(40-44(28)30)42(2)27-9-15-46-16-10-27/h4-5,7-8,17-21,27H,9-16,22H2,1-2H3,(H,39,45).

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

5-[2-[6-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 632.69 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 169237128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).