[2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

C21H18F3N4O6P — CID 155375552

About [2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 155375552) has the molecular formula C21H18F3N4O6P and a molecular weight of 510.37 g/mol. Its IUPAC name is [2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 155375552
• Molecular Formula: C21H18F3N4O6P
• Molecular Weight: 510.37 g/mol
• Exact Mass: 510.09
• IUPAC Name: [2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
• SMILES: NC1C(c2cc(Cc3ccc(Oc4nc(F)c(F)cc4F)cc3)no2)=CC=CN1COP(=O)(O)O
• InChI: InChI=1S/C21H18F3N4O6P/c22-16-10-17(23)21(26-19(16)24)33-14-5-3-12(4-6-14)8-13-9-18(34-27-13)15-2-1-7-28(20(15)25)11-32-35(29,30)31/h1-7,9-10,20H,8,11,25H2,(H2,29,30,31)
• InChIKey: QCHPUILUDFGKJN-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 144.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.37
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (CID 155375552) is [2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is NC1C(c2cc(Cc3ccc(Oc4nc(F)c(F)cc4F)cc3)no2)=CC=CN1COP(=O)(O)O.

What is the InChIKey of [2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The InChIKey is QCHPUILUDFGKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N4O6P/c22-16-10-17(23)21(26-19(16)24)33-14-5-3-12(4-6-14)8-13-9-18(34-27-13)15-2-1-7-28(20(15)25)11-32-35(29,30)31/h1-7,9-10,20H,8,11,25H2,(H2,29,30,31).

What are the key properties of [2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

[2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 510.37 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155375552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).