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

C31H33F3N8O — CID 166989792

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (PubChem CID 166989792) has the molecular formula C31H33F3N8O and a molecular weight of 590.65 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(2-methylpropylamino)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-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 166989792
• Molecular Formula: C31H33F3N8O
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.27
• IUPAC Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
• SMILES: CC(C)CNc1ccc2ncc(C#Cc3cncc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)n2n1
• InChI: InChI=1S/C31H33F3N8O/c1-21(2)16-36-28-8-9-29-37-19-26(42(29)39-28)7-4-22-14-24(18-35-17-22)30(43)38-25-6-5-23(27(15-25)31(32,33)34)20-41-12-10-40(3)11-13-41/h5-6,8-9,14-15,17-19,21H,10-13,16,20H2,1-3H3,(H,36,39)(H,38,43)
• InChIKey: XSBJEHMHPCZQEM-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 90.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-methylpropylamino)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-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (CID 166989792) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(2-methylpropylamino)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-(2-methylpropylamino)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-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is CC(C)CNc1ccc2ncc(C#Cc3cncc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)n2n1.

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

The InChIKey is XSBJEHMHPCZQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O/c1-21(2)16-36-28-8-9-29-37-19-26(42(29)39-28)7-4-22-14-24(18-35-17-22)30(43)38-25-6-5-23(27(15-25)31(32,33)34)20-41-12-10-40(3)11-13-41/h5-6,8-9,14-15,17-19,21H,10-13,16,20H2,1-3H3,(H,36,39)(H,38,43).

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide has a molecular weight of 590.65 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 166989792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).