2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone

C32H59F2N5O6 — CID 164773811

About 2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone

2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 164773811) has the molecular formula C32H59F2N5O6 and a molecular weight of 647.85 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 164773811
• Molecular Formula: C32H59F2N5O6
• Molecular Weight: 647.85 g/mol
• Exact Mass: 647.44
• IUPAC Name: 2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone
• SMILES: COCC1CNC(N2CCC(CCCOC3CC(F)C(CC(=O)N4CC[C@@H](CNCC(CO)(CO)CO)C4)C(F)C3)CC2)NC1
• InChI: InChI=1S/C32H59F2N5O6/c1-44-18-25-15-36-31(37-16-25)38-7-4-23(5-8-38)3-2-10-45-26-11-28(33)27(29(34)12-26)13-30(43)39-9-6-24(17-39)14-35-19-32(20-40,21-41)22-42/h23-29,31,35-37,40-42H,2-22H2,1H3/t24-,25?,26?,27?,28?,29?,31?/m0/s1
• InChIKey: QBLYOYXJQBDILJ-QUKRTJNSSA-N
• XLogP: 0.48
• TPSA: 138.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.85
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	6
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-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone (CID 164773811) is 2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone is COCC1CNC(N2CCC(CCCOC3CC(F)C(CC(=O)N4CC[C@@H](CNCC(CO)(CO)CO)C4)C(F)C3)CC2)NC1.

What is the InChIKey of 2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone?

The InChIKey is QBLYOYXJQBDILJ-QUKRTJNSSA-N. The full InChI is InChI=1S/C32H59F2N5O6/c1-44-18-25-15-36-31(37-16-25)38-7-4-23(5-8-38)3-2-10-45-26-11-28(33)27(29(34)12-26)13-30(43)39-9-6-24(17-39)14-35-19-32(20-40,21-41)22-42/h23-29,31,35-37,40-42H,2-22H2,1H3/t24-,25?,26?,27?,28?,29?,31?/m0/s1.

What are the key properties of 2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone?

2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 647.85 g/mol, XLogP of 0.48, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 164773811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).