benzyl [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] hydrogen 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

C84H71F15N18O12P2 — CID 157217205

About benzyl [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] hydrogen 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

benzyl [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] hydrogen 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 (PubChem CID 157217205) has the molecular formula C84H71F15N18O12P2 and a molecular weight of 1871.52 g/mol. Its IUPAC name is benzyl [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] hydrogen 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.

Molecular Properties

• Compound Name: benzyl [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] hydrogen 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
• PubChem CID: 157217205
• Molecular Formula: C84H71F15N18O12P2
• Molecular Weight: 1871.52 g/mol
• Exact Mass: 1870.47
• IUPAC Name: benzyl [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] hydrogen 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
• SMILES: CC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(OP(=O)(O)OCc1ccccc1)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.C28H24F5N6O5P.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;1-27(28(31,32)33,44-45(40,41)43-16-18-7-3-2-4-8-18)17-35-25-21(30)14-34-26(36-25)23-13-24(22-11-12-42-38-22)39(37-23)15-19-9-5-6-10-20(19)29;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);2-14H,15-17H2,1H3,(H,40,41)(H,34,35,36);2-9,33H,10-11H2,1H3,(H,27,28,29)
• InChIKey: ASODJAHAFCLKJB-UHFFFAOYSA-N
• XLogP: 19.05
• TPSA: 365.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 34
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.52
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl [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] hydrogen 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?

The IUPAC name of benzyl [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] hydrogen 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 (CID 157217205) is benzyl [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] hydrogen 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.

What is the SMILES notation for benzyl [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] hydrogen 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?

The canonical SMILES for benzyl [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] hydrogen 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 is CC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(OP(=O)(O)OCc1ccccc1)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 benzyl [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] hydrogen 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?

The InChIKey is ASODJAHAFCLKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F5N6O5P.C28H24F5N6O5P.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;1-27(28(31,32)33,44-45(40,41)43-16-18-7-3-2-4-8-18)17-35-25-21(30)14-34-26(36-25)23-13-24(22-11-12-42-38-22)39(37-23)15-19-9-5-6-10-20(19)29;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);2-14H,15-17H2,1H3,(H,40,41)(H,34,35,36);2-9,33H,10-11H2,1H3,(H,27,28,29).

What are the key properties of benzyl [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] hydrogen 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?

benzyl [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] hydrogen 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 has a molecular weight of 1871.52 g/mol, XLogP of 19.05, 34 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [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] hydrogen 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 is sourced from PubChem (CID 157217205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).