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

C21H19F2N4O6P — CID 170220713

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

[2-amino-3-[3-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 170220713) has the molecular formula C21H19F2N4O6P and a molecular weight of 492.38 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 170220713
• Molecular Formula: C21H19F2N4O6P
• Molecular Weight: 492.38 g/mol
• Exact Mass: 492.10
• IUPAC Name: [2-amino-3-[3-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
• SMILES: NC1C(c2cc(Cc3ccc(Oc4ccc(F)cc4F)nc3)no2)=CC=CN1COP(=O)(O)O
• InChI: InChI=1S/C21H19F2N4O6P/c22-14-4-5-18(17(23)9-14)32-20-6-3-13(11-25-20)8-15-10-19(33-26-15)16-2-1-7-27(21(16)24)12-31-34(28,29)30/h1-7,9-11,21H,8,12,24H2,(H2,28,29,30)
• InChIKey: BHRVQRVAVRJFAF-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 144.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.38
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [2-amino-3-[3-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (CID 170220713) is [2-amino-3-[3-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [2-amino-3-[3-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is NC1C(c2cc(Cc3ccc(Oc4ccc(F)cc4F)nc3)no2)=CC=CN1COP(=O)(O)O.

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

The InChIKey is BHRVQRVAVRJFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N4O6P/c22-14-4-5-18(17(23)9-14)32-20-6-3-13(11-25-20)8-15-10-19(33-26-15)16-2-1-7-27(21(16)24)12-31-34(28,29)30/h1-7,9-11,21H,8,12,24H2,(H2,28,29,30).

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

[2-amino-3-[3-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 492.38 g/mol, XLogP of 3.30, 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-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 170220713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).