4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide

C33H32F3N9O — CID 146312064

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12
InChIInChI=1S/C33H32F3N9O/c1-22-4-5-24(32(46)41-26-8-6-25(29(17-26)33(34,35)36)20-44-14-12-42(2)13-15-44)16-23(22)7-9-28-19-37-31-30(10-11-38-45(28)31)40-27-18-39-43(3)21-27/h4-6,8,10-11,16-19,21,40H,12-15,20H2,1-3H3,(H,41,46)
InChIKeySXIDXVGGABQPIG-UHFFFAOYSA-N
MW627.68 g/mol
LogP4.93
Rot. Bonds6

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide (PubChem CID 146312064) has the molecular formula C33H32F3N9O and a molecular weight of 627.68 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide
PubChem CID146312064
Molecular FormulaC33H32F3N9O
Molecular Weight627.68 g/mol
Exact Mass627.27
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12
InChIInChI=1S/C33H32F3N9O/c1-22-4-5-24(32(46)41-26-8-6-25(29(17-26)33(34,35)36)20-44-14-12-42(2)13-15-44)16-23(22)7-9-28-19-37-31-30(10-11-38-45(28)31)40-27-18-39-43(3)21-27/h4-6,8,10-11,16-19,21,40H,12-15,20H2,1-3H3,(H,41,46)
InChIKeySXIDXVGGABQPIG-UHFFFAOYSA-N
XLogP4.93
TPSA95.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.68
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide (CID 146312064) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide?
The InChIKey is SXIDXVGGABQPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N9O/c1-22-4-5-24(32(46)41-26-8-6-25(29(17-26)33(34,35)36)20-44-14-12-42(2)13-15-44)16-23(22)7-9-28-19-37-31-30(10-11-38-45(28)31)40-27-18-39-43(3)21-27/h4-6,8,10-11,16-19,21,40H,12-15,20H2,1-3H3,(H,41,46).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide has a molecular weight of 627.68 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 146312064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).