2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone

C33H50FN5O7 — CID 156723824

About 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone

2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone (PubChem CID 156723824) has the molecular formula C33H50FN5O7 and a molecular weight of 647.79 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
• PubChem CID: 156723824
• Molecular Formula: C33H50FN5O7
• Molecular Weight: 647.79 g/mol
• Exact Mass: 647.37
• IUPAC Name: 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
• SMILES: CCCc1cnc(N2CCC(CCCOc3ccc(CC(=O)N4CC(CNC[C@H](O)[C@@H](O)[C@H](O)C(O)CO)C4)c(F)c3)CC2)nc1
• InChI: InChI=1S/C33H50FN5O7/c1-2-4-23-16-36-33(37-17-23)38-10-8-22(9-11-38)5-3-12-46-26-7-6-25(27(34)14-26)13-30(43)39-19-24(20-39)15-35-18-28(41)31(44)32(45)29(42)21-40/h6-7,14,16-17,22,24,28-29,31-32,35,40-42,44-45H,2-5,8-13,15,18-21H2,1H3/t28-,29?,31+,32+/m0/s1
• InChIKey: PAKPEWYTVNUIMF-UMFNFZGXSA-N
• XLogP: 0.67
• TPSA: 171.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.79
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?

The IUPAC name of 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone (CID 156723824) is 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone.

What is the SMILES notation for 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?

The canonical SMILES for 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone is CCCc1cnc(N2CCC(CCCOc3ccc(CC(=O)N4CC(CNC[C@H](O)[C@@H](O)[C@H](O)C(O)CO)C4)c(F)c3)CC2)nc1.

What is the InChIKey of 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?

The InChIKey is PAKPEWYTVNUIMF-UMFNFZGXSA-N. The full InChI is InChI=1S/C33H50FN5O7/c1-2-4-23-16-36-33(37-17-23)38-10-8-22(9-11-38)5-3-12-46-26-7-6-25(27(34)14-26)13-30(43)39-19-24(20-39)15-35-18-28(41)31(44)32(45)29(42)21-40/h6-7,14,16-17,22,24,28-29,31-32,35,40-42,44-45H,2-5,8-13,15,18-21H2,1H3/t28-,29?,31+,32+/m0/s1.

What are the key properties of 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?

2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone has a molecular weight of 647.79 g/mol, XLogP of 0.67, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 156723824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).