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

C27H20ClF3N8O — CID 146312058

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea (PubChem CID 146312058) has the molecular formula C27H20ClF3N8O and a molecular weight of 564.96 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea
• PubChem CID: 146312058
• Molecular Formula: C27H20ClF3N8O
• Molecular Weight: 564.96 g/mol
• Exact Mass: 564.14
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12
• InChI: InChI=1S/C27H20ClF3N8O/c1-16-3-5-18(36-26(40)37-19-6-8-23(28)22(12-19)27(29,30)31)11-17(16)4-7-21-14-32-25-24(9-10-33-39(21)25)35-20-13-34-38(2)15-20/h3,5-6,8-15,35H,1-2H3,(H2,36,37,40)
• InChIKey: GKCHNAUERABPIP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 101.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.96
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea (CID 146312058) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?

The InChIKey is GKCHNAUERABPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N8O/c1-16-3-5-18(36-26(40)37-19-6-8-23(28)22(12-19)27(29,30)31)11-17(16)4-7-21-14-32-25-24(9-10-33-39(21)25)35-20-13-34-38(2)15-20/h3,5-6,8-15,35H,1-2H3,(H2,36,37,40).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea has a molecular weight of 564.96 g/mol, XLogP of 6.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea is sourced from PubChem (CID 146312058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).