2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-1-yl]ethanone

C33H48F2N4O7 — CID 164995051

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

2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-1-yl]ethanone (PubChem CID 164995051) has the molecular formula C33H48F2N4O7 and a molecular weight of 650.76 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 164995051
• Molecular Formula: C33H48F2N4O7
• Molecular Weight: 650.76 g/mol
• Exact Mass: 650.35
• IUPAC Name: 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-1-yl]ethanone
• SMILES: CCOc1cnc(N2CCC(CCCOc3cc(F)c(CC(=O)N4CCC(O)(CCCC(CO)(CO)CO)C4)c(F)c3)CC2)nc1
• InChI: InChI=1S/C33H48F2N4O7/c1-2-45-26-18-36-31(37-19-26)38-11-6-24(7-12-38)5-3-14-46-25-15-28(34)27(29(35)16-25)17-30(43)39-13-10-33(44,20-39)9-4-8-32(21-40,22-41)23-42/h15-16,18-19,24,40-42,44H,2-14,17,20-23H2,1H3
• InChIKey: HKXKHTXZLCCEBI-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 148.71 Ų
• H-Bond Donors: 4
• 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	2.87
H-Bond Donors ≤ 5	4
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-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-1-yl]ethanone (CID 164995051) is 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-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-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-1-yl]ethanone is CCOc1cnc(N2CCC(CCCOc3cc(F)c(CC(=O)N4CCC(O)(CCCC(CO)(CO)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-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-1-yl]ethanone?

The InChIKey is HKXKHTXZLCCEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48F2N4O7/c1-2-45-26-18-36-31(37-19-26)38-11-6-24(7-12-38)5-3-14-46-25-15-28(34)27(29(35)16-25)17-30(43)39-13-10-33(44,20-39)9-4-8-32(21-40,22-41)23-42/h15-16,18-19,24,40-42,44H,2-14,17,20-23H2,1H3.

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

2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-1-yl]ethanone has a molecular weight of 650.76 g/mol, XLogP of 2.87, 17 rotatable bonds, 4 hydrogen bond donors, and 10 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-hydroxy-3-[5-hydroxy-4,4-bis(hydroxymethyl)pentyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 164995051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).