[(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid

C28H36FN2O5P — CID 156844124

About [(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid

[(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid (PubChem CID 156844124) has the molecular formula C28H36FN2O5P and a molecular weight of 530.58 g/mol. Its IUPAC name is [(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid
• PubChem CID: 156844124
• Molecular Formula: C28H36FN2O5P
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.23
• IUPAC Name: [(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid
• SMILES: COc1cc(-c2ccc(COc3cc([C@H](C)CP(C)(=O)O)ccn3)cc2[C@@H](OC)C(C)(C)C)c(F)cn1
• InChI: InChI=1S/C28H36FN2O5P/c1-18(17-37(7,32)33)20-10-11-30-26(13-20)36-16-19-8-9-21(22-14-25(34-5)31-15-24(22)29)23(12-19)27(35-6)28(2,3)4/h8-15,18,27H,16-17H2,1-7H3,(H,32,33)/t18-,27-/m1/s1
• InChIKey: FPZDZADUXSRHQC-DNOBIOAJSA-N
• XLogP: 6.61
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid?

The IUPAC name of [(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid (CID 156844124) is [(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid.

What is the SMILES notation for [(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid?

The canonical SMILES for [(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid is COc1cc(-c2ccc(COc3cc([C@H](C)CP(C)(=O)O)ccn3)cc2[C@@H](OC)C(C)(C)C)c(F)cn1.

What is the InChIKey of [(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid?

The InChIKey is FPZDZADUXSRHQC-DNOBIOAJSA-N. The full InChI is InChI=1S/C28H36FN2O5P/c1-18(17-37(7,32)33)20-10-11-30-26(13-20)36-16-19-8-9-21(22-14-25(34-5)31-15-24(22)29)23(12-19)27(35-6)28(2,3)4/h8-15,18,27H,16-17H2,1-7H3,(H,32,33)/t18-,27-/m1/s1.

What are the key properties of [(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid?

[(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid has a molecular weight of 530.58 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propyl]-methylphosphinic acid is sourced from PubChem (CID 156844124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).