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

C33H34F3N7O2 — CID 177380167

IUPAC4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(N3CCOCC3)nn12
InChIInChI=1S/C33H34F3N7O2/c1-23-3-4-26(19-25(23)5-6-29-21-37-30-7-8-31(39-43(29)30)42-13-15-45-16-14-42)32(44)38-28-18-24(17-27(20-28)33(34,35)36)22-41-11-9-40(2)10-12-41/h3-4,7-8,17-21H,9-16,22H2,1-2H3,(H,38,44)
InChIKeyIWRYPZJFNFQTHP-UHFFFAOYSA-N
MW617.68 g/mol
LogP4.29
Rot. Bonds5

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

4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide (PubChem CID 177380167) has the molecular formula C33H34F3N7O2 and a molecular weight of 617.68 g/mol. Its IUPAC name is 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide
PubChem CID177380167
Molecular FormulaC33H34F3N7O2
Molecular Weight617.68 g/mol
Exact Mass617.27
IUPAC Name4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(N3CCOCC3)nn12
InChIInChI=1S/C33H34F3N7O2/c1-23-3-4-26(19-25(23)5-6-29-21-37-30-7-8-31(39-43(29)30)42-13-15-45-16-14-42)32(44)38-28-18-24(17-27(20-28)33(34,35)36)22-41-11-9-40(2)10-12-41/h3-4,7-8,17-21H,9-16,22H2,1-2H3,(H,38,44)
InChIKeyIWRYPZJFNFQTHP-UHFFFAOYSA-N
XLogP4.29
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.68
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

Ponatinib
CID 24826799
Ponatinib Hydrochloride
CID 46908927
Olverembatinib
CID 51038269
Vamotinib
CID 71475839
Benzamide, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-(1-piperazinylmethyl)-3-(trifluoromethyl)phenyl)-
CID 24826880
4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71550931
3-(2-imidazo[1,2-a]pyrazin-5-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71605047
B-Raf IN 1
CID 24884503
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58945732
4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
CID 121249908
DDR1/2 inhibitor 5n
CID 134693894
3-(2-(Cyclopropanecarboxamido)imidazo[1,2-b]pyridazin-6-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-4-methylbenzamide
CID 153583901

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide (CID 177380167) is 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(N3CCOCC3)nn12.
What is the InChIKey of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide?
The InChIKey is IWRYPZJFNFQTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O2/c1-23-3-4-26(19-25(23)5-6-29-21-37-30-7-8-31(39-43(29)30)42-13-15-45-16-14-42)32(44)38-28-18-24(17-27(20-28)33(34,35)36)22-41-11-9-40(2)10-12-41/h3-4,7-8,17-21H,9-16,22H2,1-2H3,(H,38,44).
What are the key properties of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide?
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide has a molecular weight of 617.68 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 177380167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).