1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea

C24H20F3N7O — CID 123998810

About 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea

1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea (PubChem CID 123998810) has the molecular formula C24H20F3N7O and a molecular weight of 479.47 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea
• PubChem CID: 123998810
• Molecular Formula: C24H20F3N7O
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.17
• IUPAC Name: 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea
• SMILES: CN(C)Cc1ccc(NC(=O)Nc2cc(C#Cc3cnc4cccnn34)ccn2)cc1C(F)(F)F
• InChI: InChI=1S/C24H20F3N7O/c1-33(2)15-17-6-7-18(13-20(17)24(25,26)27)31-23(35)32-21-12-16(9-11-28-21)5-8-19-14-29-22-4-3-10-30-34(19)22/h3-4,6-7,9-14H,15H2,1-2H3,(H2,28,31,32,35)
• InChIKey: MZEXBOOHMFORMR-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea?

The IUPAC name of 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea (CID 123998810) is 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea.

What is the SMILES notation for 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea?

The canonical SMILES for 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea is CN(C)Cc1ccc(NC(=O)Nc2cc(C#Cc3cnc4cccnn34)ccn2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea?

The InChIKey is MZEXBOOHMFORMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O/c1-33(2)15-17-6-7-18(13-20(17)24(25,26)27)31-23(35)32-21-12-16(9-11-28-21)5-8-19-14-29-22-4-3-10-30-34(19)22/h3-4,6-7,9-14H,15H2,1-2H3,(H2,28,31,32,35).

What are the key properties of 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea?

1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea has a molecular weight of 479.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea is sourced from PubChem (CID 123998810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).