1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C27H27F3N8O3 — CID 88574008

About 1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 88574008) has the molecular formula C27H27F3N8O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is 1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 88574008
• Molecular Formula: C27H27F3N8O3
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.22
• IUPAC Name: 1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: C=C/C(=C\NC1(CC#N)CN(C(=O)COC)C1)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
• InChI: InChI=1S/C27H27F3N8O3/c1-3-18(11-34-26(7-8-31)16-37(17-26)24(39)14-41-2)20-10-23-32-13-22(38(23)35-12-20)19-5-4-6-21(9-19)36-25(40)33-15-27(28,29)30/h3-6,9-13,34H,1,7,14-17H2,2H3,(H2,33,36,40)/b18-11+
• InChIKey: RKABBLDMESEVCC-WOJGMQOQSA-N
• XLogP: 3.34
• TPSA: 136.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 88574008) is 1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is C=C/C(=C\NC1(CC#N)CN(C(=O)COC)C1)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.

What is the InChIKey of 1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is RKABBLDMESEVCC-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-3-18(11-34-26(7-8-31)16-37(17-26)24(39)14-41-2)20-10-23-32-13-22(38(23)35-12-20)19-5-4-6-21(9-19)36-25(40)33-15-27(28,29)30/h3-6,9-13,34H,1,7,14-17H2,2H3,(H2,33,36,40)/b18-11+.

What are the key properties of 1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 568.56 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[(1E)-1-[[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]amino]buta-1,3-dien-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 88574008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).