4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol

C26H29ClFN2O5P — CID 161388820

About 4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol

4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol (PubChem CID 161388820) has the molecular formula C26H29ClFN2O5P and a molecular weight of 534.95 g/mol. Its IUPAC name is 4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol.

Molecular Properties

• Compound Name: 4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
• PubChem CID: 161388820
• Molecular Formula: C26H29ClFN2O5P
• Molecular Weight: 534.95 g/mol
• Exact Mass: 534.15
• IUPAC Name: 4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
• SMILES: Cc1cccc([C@@H]2CCO[P@@](=O)(CNc3nc(F)c(Cl)c(Oc4ccc(O)c(C(C)C)c4)c3C)O2)c1
• InChI: InChI=1S/C26H29ClFN2O5P/c1-15(2)20-13-19(8-9-21(20)31)34-24-17(4)26(30-25(28)23(24)27)29-14-36(32)33-11-10-22(35-36)18-7-5-6-16(3)12-18/h5-9,12-13,15,22,31H,10-11,14H2,1-4H3,(H,29,30)/t22-,36-/m0/s1
• InChIKey: MICCRAMOGZMWEP-YMLFONJDSA-N
• XLogP: 7.85
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.95
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?

The IUPAC name of 4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol (CID 161388820) is 4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol.

What is the SMILES notation for 4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?

The canonical SMILES for 4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol is Cc1cccc([C@@H]2CCO[P@@](=O)(CNc3nc(F)c(Cl)c(Oc4ccc(O)c(C(C)C)c4)c3C)O2)c1.

What is the InChIKey of 4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?

The InChIKey is MICCRAMOGZMWEP-YMLFONJDSA-N. The full InChI is InChI=1S/C26H29ClFN2O5P/c1-15(2)20-13-19(8-9-21(20)31)34-24-17(4)26(30-25(28)23(24)27)29-14-36(32)33-11-10-22(35-36)18-7-5-6-16(3)12-18/h5-9,12-13,15,22,31H,10-11,14H2,1-4H3,(H,29,30)/t22-,36-/m0/s1.

What are the key properties of 4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?

4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol has a molecular weight of 534.95 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-2-fluoro-5-methyl-6-[[(2S,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol is sourced from PubChem (CID 161388820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).