2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone

C26H34F2N4O4 — CID 164773737

About 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone

2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone (PubChem CID 164773737) has the molecular formula C26H34F2N4O4 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
• PubChem CID: 164773737
• Molecular Formula: C26H34F2N4O4
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.25
• IUPAC Name: 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
• SMILES: CCOc1cnc(N2CCC(CCCOc3cc(F)c(CC(=O)N4CC(CO)C4)c(F)c3)CC2)nc1
• InChI: InChI=1S/C26H34F2N4O4/c1-2-35-21-13-29-26(30-14-21)31-7-5-18(6-8-31)4-3-9-36-20-10-23(27)22(24(28)11-20)12-25(34)32-15-19(16-32)17-33/h10-11,13-14,18-19,33H,2-9,12,15-17H2,1H3
• InChIKey: JYCMNRUILSHXBI-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?

The IUPAC name of 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone (CID 164773737) is 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone is CCOc1cnc(N2CCC(CCCOc3cc(F)c(CC(=O)N4CC(CO)C4)c(F)c3)CC2)nc1.

What is the InChIKey of 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?

The InChIKey is JYCMNRUILSHXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N4O4/c1-2-35-21-13-29-26(30-14-21)31-7-5-18(6-8-31)4-3-9-36-20-10-23(27)22(24(28)11-20)12-25(34)32-15-19(16-32)17-33/h10-11,13-14,18-19,33H,2-9,12,15-17H2,1H3.

What are the key properties of 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?

2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone has a molecular weight of 504.58 g/mol, XLogP of 3.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 164773737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).