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

C26H23F3N10O2 — CID 90221659

About 1-[3-[7-[(Z)-1-amino-3-[1-(2-cyanoacetyl)-3-(cyanomethyl)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-[1-(2-cyanoacetyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 90221659) has the molecular formula C26H23F3N10O2 and a molecular weight of 564.53 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-1-amino-3-[1-(2-cyanoacetyl)-3-(cyanomethyl)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-[1-(2-cyanoacetyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 90221659
• Molecular Formula: C26H23F3N10O2
• Molecular Weight: 564.53 g/mol
• Exact Mass: 564.20
• IUPAC Name: 1-[3-[7-[(Z)-1-amino-3-[1-(2-cyanoacetyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: N#CCC(=O)N1CC(CC#N)(/N=C/C(=C\N)c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)C1
• InChI: InChI=1S/C26H23F3N10O2/c27-26(28,29)14-34-24(41)37-20-3-1-2-17(8-20)21-13-33-22-9-18(12-36-39(21)22)19(10-32)11-35-25(5-7-31)15-38(16-25)23(40)4-6-30/h1-3,8-13H,4-5,14-16,32H2,(H2,34,37,41)/b19-10+,35-11+
• InChIKey: AYBIFPFCZHGOPW-GURKZQBKSA-N
• XLogP: 2.86
• TPSA: 177.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	2.86
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-[(Z)-1-amino-3-[1-(2-cyanoacetyl)-3-(cyanomethyl)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-[1-(2-cyanoacetyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 90221659) is 1-[3-[7-[(Z)-1-amino-3-[1-(2-cyanoacetyl)-3-(cyanomethyl)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-[1-(2-cyanoacetyl)-3-(cyanomethyl)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-[1-(2-cyanoacetyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N#CCC(=O)N1CC(CC#N)(/N=C/C(=C\N)c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)C1.

What is the InChIKey of 1-[3-[7-[(Z)-1-amino-3-[1-(2-cyanoacetyl)-3-(cyanomethyl)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 AYBIFPFCZHGOPW-GURKZQBKSA-N. The full InChI is InChI=1S/C26H23F3N10O2/c27-26(28,29)14-34-24(41)37-20-3-1-2-17(8-20)21-13-33-22-9-18(12-36-39(21)22)19(10-32)11-35-25(5-7-31)15-38(16-25)23(40)4-6-30/h1-3,8-13H,4-5,14-16,32H2,(H2,34,37,41)/b19-10+,35-11+.

What are the key properties of 1-[3-[7-[(Z)-1-amino-3-[1-(2-cyanoacetyl)-3-(cyanomethyl)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-[1-(2-cyanoacetyl)-3-(cyanomethyl)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 564.53 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[(Z)-1-amino-3-[1-(2-cyanoacetyl)-3-(cyanomethyl)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 90221659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).