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

C28H28F3N9O2 — CID 88574041

About 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)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-(2-cyclopropylacetyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 88574041) 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-(2-cyclopropylacetyl)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-(2-cyclopropylacetyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 88574041
• 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-(2-cyclopropylacetyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: N#CCC1(/N=C/C(=C\N)c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)CN(C(=O)CC2CC2)C1
• InChI: InChI=1S/C28H28F3N9O2/c29-28(30,31)15-35-26(42)38-22-3-1-2-19(9-22)23-14-34-24-10-20(13-37-40(23)24)21(11-33)12-36-27(6-7-32)16-39(17-27)25(41)8-18-4-5-18/h1-3,9-14,18H,4-6,8,15-17,33H2,(H2,35,38,42)/b21-11+,36-12+
• InChIKey: MNXDQWHYQGGGBF-DVOZIJHPSA-N
• XLogP: 3.75
• TPSA: 153.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• 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-(2-cyclopropylacetyl)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-(2-cyclopropylacetyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 88574041) is 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)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-(2-cyclopropylacetyl)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-(2-cyclopropylacetyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N#CCC1(/N=C/C(=C\N)c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)CN(C(=O)CC2CC2)C1.

What is the InChIKey of 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)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 MNXDQWHYQGGGBF-DVOZIJHPSA-N. The full InChI is InChI=1S/C28H28F3N9O2/c29-28(30,31)15-35-26(42)38-22-3-1-2-19(9-22)23-14-34-24-10-20(13-37-40(23)24)21(11-33)12-36-27(6-7-32)16-39(17-27)25(41)8-18-4-5-18/h1-3,9-14,18H,4-6,8,15-17,33H2,(H2,35,38,42)/b21-11+,36-12+.

What are the key properties of 1-[3-[7-[(Z)-1-amino-3-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)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-(2-cyclopropylacetyl)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, 9 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-(2-cyclopropylacetyl)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 88574041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).