[3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid

C26H33F2N2O6P — CID 164522295

About [3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid

[3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid (PubChem CID 164522295) has the molecular formula C26H33F2N2O6P and a molecular weight of 538.53 g/mol. Its IUPAC name is [3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid
• PubChem CID: 164522295
• Molecular Formula: C26H33F2N2O6P
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.20
• IUPAC Name: [3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid
• SMILES: Cc1nc(-c2cc(F)c(F)cc2COC(=O)N(C)CC2CCC2)ccc1OC1CCCC(P(=O)(O)O)C1
• InChI: InChI=1S/C26H33F2N2O6P/c1-16-25(36-19-7-4-8-20(12-19)37(32,33)34)10-9-24(29-16)21-13-23(28)22(27)11-18(21)15-35-26(31)30(2)14-17-5-3-6-17/h9-11,13,17,19-20H,3-8,12,14-15H2,1-2H3,(H2,32,33,34)
• InChIKey: RIHDWMHTCYZSBZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid?

The IUPAC name of [3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid (CID 164522295) is [3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid.

What is the SMILES notation for [3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid?

The canonical SMILES for [3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid is Cc1nc(-c2cc(F)c(F)cc2COC(=O)N(C)CC2CCC2)ccc1OC1CCCC(P(=O)(O)O)C1.

What is the InChIKey of [3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid?

The InChIKey is RIHDWMHTCYZSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N2O6P/c1-16-25(36-19-7-4-8-20(12-19)37(32,33)34)10-9-24(29-16)21-13-23(28)22(27)11-18(21)15-35-26(31)30(2)14-17-5-3-6-17/h9-11,13,17,19-20H,3-8,12,14-15H2,1-2H3,(H2,32,33,34).

What are the key properties of [3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid?

[3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid has a molecular weight of 538.53 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-[2-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-4,5-difluorophenyl]-2-methyl-3-pyridinyl]oxy]cyclohexyl]phosphonic acid is sourced from PubChem (CID 164522295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).