[4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate

C24H33FN3O9P — CID 68570195

About [4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate

[4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate (PubChem CID 68570195) has the molecular formula C24H33FN3O9P and a molecular weight of 557.51 g/mol. Its IUPAC name is [4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate
• PubChem CID: 68570195
• Molecular Formula: C24H33FN3O9P
• Molecular Weight: 557.51 g/mol
• Exact Mass: 557.19
• IUPAC Name: [4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate
• SMILES: CCOc1c(OC2CCN(OC(=O)O)CC2)ccnc1Nc1ccc(CCOP(=O)(O)OC(C)C)cc1F
• InChI: InChI=1S/C24H33FN3O9P/c1-4-33-22-21(35-18-8-12-28(13-9-18)36-24(29)30)7-11-26-23(22)27-20-6-5-17(15-19(20)25)10-14-34-38(31,32)37-16(2)3/h5-7,11,15-16,18H,4,8-10,12-14H2,1-3H3,(H,26,27)(H,29,30)(H,31,32)
• InChIKey: BBCNDFBMFJGVFF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 148.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate?

The IUPAC name of [4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate (CID 68570195) is [4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate.

What is the SMILES notation for [4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate?

The canonical SMILES for [4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate is CCOc1c(OC2CCN(OC(=O)O)CC2)ccnc1Nc1ccc(CCOP(=O)(O)OC(C)C)cc1F.

What is the InChIKey of [4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate?

The InChIKey is BBCNDFBMFJGVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN3O9P/c1-4-33-22-21(35-18-8-12-28(13-9-18)36-24(29)30)7-11-26-23(22)27-20-6-5-17(15-19(20)25)10-14-34-38(31,32)37-16(2)3/h5-7,11,15-16,18H,4,8-10,12-14H2,1-3H3,(H,26,27)(H,29,30)(H,31,32).

What are the key properties of [4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate?

[4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate has a molecular weight of 557.51 g/mol, XLogP of 4.90, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-ethoxy-2-[2-fluoro-4-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl]anilino]-4-pyridinyl]oxy]piperidin-1-yl] hydrogen carbonate is sourced from PubChem (CID 68570195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).