dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate

C77H65F15N18O12P2 — CID 157228827

About dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate

dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate (PubChem CID 157228827) has the molecular formula C77H65F15N18O12P2 and a molecular weight of 1781.40 g/mol. Its IUPAC name is dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate
• PubChem CID: 157228827
• Molecular Formula: C77H65F15N18O12P2
• Molecular Weight: 1781.40 g/mol
• Exact Mass: 1780.43
• IUPAC Name: dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate
• SMILES: CC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(OP(=O)(O)O)C(F)(F)F.CC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(F)(F)F.CC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
• InChI: InChI=1S/C35H30F5N6O5P.C21H18F5N6O5P.C21H17F5N6O2/c1-34(35(38,39)40,51-52(47,49-21-24-10-4-2-5-11-24)50-22-25-12-6-3-7-13-25)23-42-32-28(37)19-41-33(43-32)30-18-31(29-16-17-48-45-29)46(44-30)20-26-14-8-9-15-27(26)36;1-20(21(24,25)26,37-38(33,34)35)11-28-18-14(23)9-27-19(29-18)16-8-17(15-6-7-36-31-15)32(30-16)10-12-4-2-3-5-13(12)22;1-20(33,21(24,25)26)11-28-18-14(23)9-27-19(29-18)16-8-17(15-6-7-34-31-15)32(30-16)10-12-4-2-3-5-13(12)22/h2-19H,20-23H2,1H3,(H,41,42,43);2-9H,10-11H2,1H3,(H,27,28,29)(H2,33,34,35);2-9,33H,10-11H2,1H3,(H,27,28,29)
• InChIKey: ATWHJUYUPZGDCH-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 376.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.40
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate?

The IUPAC name of dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate (CID 157228827) is dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate.

What is the SMILES notation for dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate?

The canonical SMILES for dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate is CC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(OP(=O)(O)O)C(F)(F)F.CC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(F)(F)F.CC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F.

What is the InChIKey of dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate?

The InChIKey is ATWHJUYUPZGDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F5N6O5P.C21H18F5N6O5P.C21H17F5N6O2/c1-34(35(38,39)40,51-52(47,49-21-24-10-4-2-5-11-24)50-22-25-12-6-3-7-13-25)23-42-32-28(37)19-41-33(43-32)30-18-31(29-16-17-48-45-29)46(44-30)20-26-14-8-9-15-27(26)36;1-20(21(24,25)26,37-38(33,34)35)11-28-18-14(23)9-27-19(29-18)16-8-17(15-6-7-36-31-15)32(30-16)10-12-4-2-3-5-13(12)22;1-20(33,21(24,25)26)11-28-18-14(23)9-27-19(29-18)16-8-17(15-6-7-34-31-15)32(30-16)10-12-4-2-3-5-13(12)22/h2-19H,20-23H2,1H3,(H,41,42,43);2-9H,10-11H2,1H3,(H,27,28,29)(H2,33,34,35);2-9,33H,10-11H2,1H3,(H,27,28,29).

What are the key properties of dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate?

dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate has a molecular weight of 1781.40 g/mol, XLogP of 16.82, 31 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] phosphate;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;[1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 157228827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).