ditert-butyl [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]oxymethyl phosphate

C30H33F8N6O6P — CID 139554766

IUPACditert-butyl [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]oxymethyl phosphate
SMILESCC(C)(C)OP(=O)(OCOC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F)OC(C)(C)C
InChIInChI=1S/C30H33F8N6O6P/c1-26(2,3)49-51(45,50-27(4,5)6)48-17-46-28(29(33,34)35,30(36,37)38)16-40-24-20(32)14-39-25(41-24)22-13-23(21-11-12-47-43-21)44(42-22)15-18-9-7-8-10-19(18)31/h7-14H,15-17H2,1-6H3,(H,39,40,41)
InChIKeyTWHYFGGKSBELHX-UHFFFAOYSA-N
MW756.59 g/mol
LogP8.33
Rot. Bonds13

About ditert-butyl [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]oxymethyl phosphate

ditert-butyl [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]oxymethyl phosphate (PubChem CID 139554766) has the molecular formula C30H33F8N6O6P and a molecular weight of 756.59 g/mol. Its IUPAC name is ditert-butyl [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]oxymethyl phosphate.

Molecular Properties

Compound Nameditert-butyl [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]oxymethyl phosphate
PubChem CID139554766
Molecular FormulaC30H33F8N6O6P
Molecular Weight756.59 g/mol
Exact Mass756.21
IUPAC Nameditert-butyl [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]oxymethyl phosphate
SMILESCC(C)(C)OP(=O)(OCOC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F)OC(C)(C)C
InChIInChI=1S/C30H33F8N6O6P/c1-26(2,3)49-51(45,50-27(4,5)6)48-17-46-28(29(33,34)35,30(36,37)38)16-40-24-20(32)14-39-25(41-24)22-13-23(21-11-12-47-43-21)44(42-22)15-18-9-7-8-10-19(18)31/h7-14H,15-17H2,1-6H3,(H,39,40,41)
InChIKeyTWHYFGGKSBELHX-UHFFFAOYSA-N
XLogP8.33
TPSA135.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.59
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl [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]oxymethyl phosphate?
The IUPAC name of ditert-butyl [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]oxymethyl phosphate (CID 139554766) is ditert-butyl [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]oxymethyl phosphate.
What is the SMILES notation for ditert-butyl [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]oxymethyl phosphate?
The canonical SMILES for ditert-butyl [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]oxymethyl phosphate is CC(C)(C)OP(=O)(OCOC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F)OC(C)(C)C.
What is the InChIKey of ditert-butyl [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]oxymethyl phosphate?
The InChIKey is TWHYFGGKSBELHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F8N6O6P/c1-26(2,3)49-51(45,50-27(4,5)6)48-17-46-28(29(33,34)35,30(36,37)38)16-40-24-20(32)14-39-25(41-24)22-13-23(21-11-12-47-43-21)44(42-22)15-18-9-7-8-10-19(18)31/h7-14H,15-17H2,1-6H3,(H,39,40,41).
What are the key properties of ditert-butyl [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]oxymethyl phosphate?
ditert-butyl [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]oxymethyl phosphate has a molecular weight of 756.59 g/mol, XLogP of 8.33, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [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]oxymethyl phosphate is sourced from PubChem (CID 139554766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).