2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone

C25H28ClF3N4O2 — CID 78116992

About 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone

2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone (PubChem CID 78116992) has the molecular formula C25H28ClF3N4O2 and a molecular weight of 508.97 g/mol. Its IUPAC name is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone
• PubChem CID: 78116992
• Molecular Formula: C25H28ClF3N4O2
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone
• SMILES: O=C(Cc1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC(F)(F)C1
• InChI: InChI=1S/C25H28ClF3N4O2/c26-19-12-30-24(31-13-19)32-6-3-16(4-7-32)21-9-17(21)5-8-35-20-2-1-18(22(27)11-20)10-23(34)33-14-25(28,29)15-33/h1-2,11-13,16-17,21H,3-10,14-15H2
• InChIKey: GLKBMBVKINIUGI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone?

The IUPAC name of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone (CID 78116992) is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone?

The canonical SMILES for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone is O=C(Cc1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC(F)(F)C1.

What is the InChIKey of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone?

The InChIKey is GLKBMBVKINIUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N4O2/c26-19-12-30-24(31-13-19)32-6-3-16(4-7-32)21-9-17(21)5-8-35-20-2-1-18(22(27)11-20)10-23(34)33-14-25(28,29)15-33/h1-2,11-13,16-17,21H,3-10,14-15H2.

What are the key properties of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone?

2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone has a molecular weight of 508.97 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone is sourced from PubChem (CID 78116992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).