1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

C24H27F2N7O — CID 59564464

About 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 59564464) has the molecular formula C24H27F2N7O and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• PubChem CID: 59564464
• Molecular Formula: C24H27F2N7O
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.22
• IUPAC Name: 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• SMILES: Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3cnc(N4CC(F)(F)C4)nc3)CC2)n1
• InChI: InChI=1S/C24H27F2N7O/c1-17-11-18(2)33(29-17)14-22(34)31-9-7-30(8-10-31)21-6-4-3-5-20(21)19-12-27-23(28-13-19)32-15-24(25,26)16-32/h3-6,11-13H,7-10,14-16H2,1-2H3
• InChIKey: VABMWOMBDNQZTH-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 70.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The IUPAC name of 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 59564464) is 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

What is the SMILES notation for 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The canonical SMILES for 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3cnc(N4CC(F)(F)C4)nc3)CC2)n1.

What is the InChIKey of 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The InChIKey is VABMWOMBDNQZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O/c1-17-11-18(2)33(29-17)14-22(34)31-9-7-30(8-10-31)21-6-4-3-5-20(21)19-12-27-23(28-13-19)32-15-24(25,26)16-32/h3-6,11-13H,7-10,14-16H2,1-2H3.

What are the key properties of 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 467.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 59564464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).