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

C27H29F3N10O2 — CID 147699729

About 1-[3-[7-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 147699729) has the molecular formula C27H29F3N10O2 and a molecular weight of 582.59 g/mol. Its IUPAC name is 1-[3-[7-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 147699729
• Molecular Formula: C27H29F3N10O2
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.24
• IUPAC Name: 1-[3-[7-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: CN(C)CC(=O)N1CC(CC#N)(/N=C/C(=CN)c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)C1
• InChI: InChI=1S/C27H29F3N10O2/c1-38(2)14-24(41)39-16-26(17-39,6-7-31)35-11-20(10-32)19-9-23-33-13-22(40(23)36-12-19)18-4-3-5-21(8-18)37-25(42)34-15-27(28,29)30/h3-5,8-13H,6,14-17,32H2,1-2H3,(H2,34,37,42)/b20-10?,35-11+
• InChIKey: IVHCISPCFRHRFS-KDZCDHDOSA-N
• XLogP: 2.51
• TPSA: 157.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 147699729) is 1-[3-[7-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CN(C)CC(=O)N1CC(CC#N)(/N=C/C(=CN)c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)C1.

What is the InChIKey of 1-[3-[7-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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 IVHCISPCFRHRFS-KDZCDHDOSA-N. The full InChI is InChI=1S/C27H29F3N10O2/c1-38(2)14-24(41)39-16-26(17-39,6-7-31)35-11-20(10-32)19-9-23-33-13-22(40(23)36-12-19)18-4-3-5-21(8-18)37-25(42)34-15-27(28,29)30/h3-5,8-13H,6,14-17,32H2,1-2H3,(H2,34,37,42)/b20-10?,35-11+.

What are the key properties of 1-[3-[7-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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 582.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[1-amino-3-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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 147699729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).