1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C24H23F3N8O3 — CID 57385129

About 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57385129) has the molecular formula C24H23F3N8O3 and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 57385129
• Molecular Formula: C24H23F3N8O3
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.18
• IUPAC Name: 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: CC(C(=O)N1CC(O)C1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
• InChI: InChI=1S/C24H23F3N8O3/c1-14(22(37)33-11-19(36)12-33)34-10-17(8-30-34)16-6-21-28-9-20(35(21)31-7-16)15-3-2-4-18(5-15)32-23(38)29-13-24(25,26)27/h2-10,14,19,36H,11-13H2,1H3,(H2,29,32,38)
• InChIKey: XMVWWTUDUPZADA-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 129.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385129) is 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-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-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(C(=O)N1CC(O)C1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1.

What is the InChIKey of 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is XMVWWTUDUPZADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O3/c1-14(22(37)33-11-19(36)12-33)34-10-17(8-30-34)16-6-21-28-9-20(35(21)31-7-16)15-3-2-4-18(5-15)32-23(38)29-13-24(25,26)27/h2-10,14,19,36H,11-13H2,1H3,(H2,29,32,38).

What are the key properties of 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 528.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57385129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).