1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C28H28F3N9O2 — CID 88574131

About 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 88574131) has the molecular formula C28H28F3N9O2 and a molecular weight of 579.59 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 88574131
• Molecular Formula: C28H28F3N9O2
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.23
• IUPAC Name: 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: CC1(C(=O)N2CC(CC#N)(/N=C/C(=C\N)c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)C2)CC1
• InChI: InChI=1S/C28H28F3N9O2/c1-26(5-6-26)24(41)39-16-27(17-39,7-8-32)36-12-20(11-33)19-10-23-34-14-22(40(23)37-13-19)18-3-2-4-21(9-18)38-25(42)35-15-28(29,30)31/h2-4,9-14H,5-7,15-17,33H2,1H3,(H2,35,38,42)/b20-11+,36-12+
• InChIKey: DSDSPMREWOUNAX-VXNXGEHVSA-N
• XLogP: 3.75
• TPSA: 153.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 88574131) is 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-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-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC1(C(=O)N2CC(CC#N)(/N=C/C(=C\N)c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)C2)CC1.

What is the InChIKey of 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is DSDSPMREWOUNAX-VXNXGEHVSA-N. The full InChI is InChI=1S/C28H28F3N9O2/c1-26(5-6-26)24(41)39-16-27(17-39,7-8-32)36-12-20(11-33)19-10-23-34-14-22(40(23)37-13-19)18-3-2-4-21(9-18)38-25(42)35-15-28(29,30)31/h2-4,9-14H,5-7,15-17,33H2,1H3,(H2,35,38,42)/b20-11+,36-12+.

What are the key properties of 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 579.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 88574131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).