[2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid

C32H40FN2O5P — CID 155342098

About [2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid

[2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid (PubChem CID 155342098) has the molecular formula C32H40FN2O5P and a molecular weight of 582.65 g/mol. Its IUPAC name is [2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid
• PubChem CID: 155342098
• Molecular Formula: C32H40FN2O5P
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.27
• IUPAC Name: [2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid
• SMILES: COc1cc(-c2ccc(C(=O)Oc3cccc(C(CP(C)(=O)O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C32H40FN2O5P/c1-20(2)35(21(3)4)18-25-14-24(12-13-27(25)28-16-31(39-5)34-17-30(28)33)32(36)40-26-9-7-8-23(15-26)29(22-10-11-22)19-41(6,37)38/h7-9,12-17,20-22,29H,10-11,18-19H2,1-6H3,(H,37,38)
• InChIKey: KUGCENPXLZDHNL-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid?

The IUPAC name of [2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid (CID 155342098) is [2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid.

What is the SMILES notation for [2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid?

The canonical SMILES for [2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid is COc1cc(-c2ccc(C(=O)Oc3cccc(C(CP(C)(=O)O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.

What is the InChIKey of [2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid?

The InChIKey is KUGCENPXLZDHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN2O5P/c1-20(2)35(21(3)4)18-25-14-24(12-13-27(25)28-16-31(39-5)34-17-30(28)33)32(36)40-26-9-7-8-23(15-26)29(22-10-11-22)19-41(6,37)38/h7-9,12-17,20-22,29H,10-11,18-19H2,1-6H3,(H,37,38).

What are the key properties of [2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid?

[2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid has a molecular weight of 582.65 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyclopropyl-2-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]ethyl]-methylphosphinic acid is sourced from PubChem (CID 155342098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).