dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate

C35H27F8N6O5P — CID 139554763

IUPACdibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H27F8N6O5P/c36-26-14-8-7-13-25(26)19-49-30(28-15-16-51-48-28)17-29(47-49)32-44-18-27(37)31(46-32)45-22-33(34(38,39)40,35(41,42)43)54-55(50,52-20-23-9-3-1-4-10-23)53-21-24-11-5-2-6-12-24/h1-18H,19-22H2,(H,44,45,46)
InChIKeyITMYGTZNUHCWKQ-UHFFFAOYSA-N
MW794.60 g/mol
LogP9.16
Rot. Bonds15

About dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate

dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate (PubChem CID 139554763) has the molecular formula C35H27F8N6O5P and a molecular weight of 794.60 g/mol. Its IUPAC name is dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate
PubChem CID139554763
Molecular FormulaC35H27F8N6O5P
Molecular Weight794.60 g/mol
Exact Mass794.17
IUPAC Namedibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H27F8N6O5P/c36-26-14-8-7-13-25(26)19-49-30(28-15-16-51-48-28)17-29(47-49)32-44-18-27(37)31(46-32)45-22-33(34(38,39)40,35(41,42)43)54-55(50,52-20-23-9-3-1-4-10-23)53-21-24-11-5-2-6-12-24/h1-18H,19-22H2,(H,44,45,46)
InChIKeyITMYGTZNUHCWKQ-UHFFFAOYSA-N
XLogP9.16
TPSA126.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.60
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate?
The IUPAC name of dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate (CID 139554763) is dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate.
What is the SMILES notation for dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate?
The canonical SMILES for dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate?
The InChIKey is ITMYGTZNUHCWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F8N6O5P/c36-26-14-8-7-13-25(26)19-49-30(28-15-16-51-48-28)17-29(47-49)32-44-18-27(37)31(46-32)45-22-33(34(38,39)40,35(41,42)43)54-55(50,52-20-23-9-3-1-4-10-23)53-21-24-11-5-2-6-12-24/h1-18H,19-22H2,(H,44,45,46).
What are the key properties of dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate?
dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate has a molecular weight of 794.60 g/mol, XLogP of 9.16, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-yl] phosphate is sourced from PubChem (CID 139554763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).