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

C36H34F3N7O2 — CID 177380166

IUPAC3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(Nc2ccc3ncc(C#Cc4cc(C(=O)Nc5cc(CN6CCN(C)CC6)cc(C(F)(F)F)c5)ccc4C)n3n2)cc1
InChIInChI=1S/C36H34F3N7O2/c1-24-4-5-27(35(47)42-30-19-25(18-28(21-30)36(37,38)39)23-45-16-14-44(2)15-17-45)20-26(24)6-9-31-22-40-34-13-12-33(43-46(31)34)41-29-7-10-32(48-3)11-8-29/h4-5,7-8,10-13,18-22H,14-17,23H2,1-3H3,(H,41,43)(H,42,47)
InChIKeyZWTCFVXYHATIFE-UHFFFAOYSA-N
MW653.71 g/mol
LogP6.21
Rot. Bonds7

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

3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 177380166) has the molecular formula C36H34F3N7O2 and a molecular weight of 653.71 g/mol. Its IUPAC name is 3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID177380166
Molecular FormulaC36H34F3N7O2
Molecular Weight653.71 g/mol
Exact Mass653.27
IUPAC Name3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(Nc2ccc3ncc(C#Cc4cc(C(=O)Nc5cc(CN6CCN(C)CC6)cc(C(F)(F)F)c5)ccc4C)n3n2)cc1
InChIInChI=1S/C36H34F3N7O2/c1-24-4-5-27(35(47)42-30-19-25(18-28(21-30)36(37,38)39)23-45-16-14-44(2)15-17-45)20-26(24)6-9-31-22-40-34-13-12-33(43-46(31)34)41-29-7-10-32(48-3)11-8-29/h4-5,7-8,10-13,18-22H,14-17,23H2,1-3H3,(H,41,43)(H,42,47)
InChIKeyZWTCFVXYHATIFE-UHFFFAOYSA-N
XLogP6.21
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 177380166) is 3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is COc1ccc(Nc2ccc3ncc(C#Cc4cc(C(=O)Nc5cc(CN6CCN(C)CC6)cc(C(F)(F)F)c5)ccc4C)n3n2)cc1.
What is the InChIKey of 3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZWTCFVXYHATIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N7O2/c1-24-4-5-27(35(47)42-30-19-25(18-28(21-30)36(37,38)39)23-45-16-14-44(2)15-17-45)20-26(24)6-9-31-22-40-34-13-12-33(43-46(31)34)41-29-7-10-32(48-3)11-8-29/h4-5,7-8,10-13,18-22H,14-17,23H2,1-3H3,(H,41,43)(H,42,47).
What are the key properties of 3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 653.71 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(4-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 177380166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).