2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone

C33H48F2N4O7 — CID 165038784

About 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone

2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone (PubChem CID 165038784) has the molecular formula C33H48F2N4O7 and a molecular weight of 650.76 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
• PubChem CID: 165038784
• Molecular Formula: C33H48F2N4O7
• Molecular Weight: 650.76 g/mol
• Exact Mass: 650.35
• IUPAC Name: 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
• SMILES: CCc1cnc(N2CCC(CCCOc3cc(F)c(CC(=O)N4CC(CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C4)c(F)c3)CC2)nc1
• InChI: InChI=1S/C33H48F2N4O7/c1-2-21-16-36-33(37-17-21)38-10-8-22(9-11-38)6-4-12-46-24-13-26(34)25(27(35)14-24)15-30(43)39-18-23(19-39)5-3-7-28(41)31(44)32(45)29(42)20-40/h13-14,16-17,22-23,28-29,31-32,40-42,44-45H,2-12,15,18-20H2,1H3/t28-,29+,31+,32+/m0/s1
• InChIKey: NUKOGSGCMCMKPE-UYYVTMAQSA-N
• XLogP: 2.00
• TPSA: 159.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?

The IUPAC name of 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone (CID 165038784) is 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone is CCc1cnc(N2CCC(CCCOc3cc(F)c(CC(=O)N4CC(CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C4)c(F)c3)CC2)nc1.

What is the InChIKey of 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?

The InChIKey is NUKOGSGCMCMKPE-UYYVTMAQSA-N. The full InChI is InChI=1S/C33H48F2N4O7/c1-2-21-16-36-33(37-17-21)38-10-8-22(9-11-38)6-4-12-46-24-13-26(34)25(27(35)14-24)15-30(43)39-18-23(19-39)5-3-7-28(41)31(44)32(45)29(42)20-40/h13-14,16-17,22-23,28-29,31-32,40-42,44-45H,2-12,15,18-20H2,1H3/t28-,29+,31+,32+/m0/s1.

What are the key properties of 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?

2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone has a molecular weight of 650.76 g/mol, XLogP of 2.00, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 165038784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).