3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide

C30H29F3N6O2 — CID 154585730

IUPAC3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CNCCN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C30H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-35-28-3-2-10-36-39(26)28)29(40)37-25-8-6-24(27(18-25)30(31,32)33)19-34-11-12-38-13-15-41-16-14-38/h2-6,8,10,17-18,20,34H,11-16,19H2,1H3,(H,37,40)
InChIKeyQSTONUKHARWXAU-UHFFFAOYSA-N
MW562.60 g/mol
LogP4.13
Rot. Bonds7

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 154585730) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID154585730
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CNCCN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C30H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-35-28-3-2-10-36-39(26)28)29(40)37-25-8-6-24(27(18-25)30(31,32)33)19-34-11-12-38-13-15-41-16-14-38/h2-6,8,10,17-18,20,34H,11-16,19H2,1H3,(H,37,40)
InChIKeyQSTONUKHARWXAU-UHFFFAOYSA-N
XLogP4.13
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(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-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 154585730) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CNCCN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QSTONUKHARWXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-35-28-3-2-10-36-39(26)28)29(40)37-25-8-6-24(27(18-25)30(31,32)33)19-34-11-12-38-13-15-41-16-14-38/h2-6,8,10,17-18,20,34H,11-16,19H2,1H3,(H,37,40).
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 562.60 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 154585730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).