benzyl [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] hydrogen phosphate

C28H21F8N6O5P — CID 139554790

IUPACbenzyl [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] hydrogen phosphate
SMILESO=P(O)(OCc1ccccc1)OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H21F8N6O5P/c29-19-9-5-4-8-18(19)14-42-23(21-10-11-45-41-21)12-22(40-42)25-37-13-20(30)24(39-25)38-16-26(27(31,32)33,28(34,35)36)47-48(43,44)46-15-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,43,44)(H,37,38,39)
InChIKeyNUJOXFFVBQHXMJ-UHFFFAOYSA-N
MW704.47 g/mol
LogP6.93
Rot. Bonds12

About benzyl [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] hydrogen phosphate

benzyl [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] hydrogen phosphate (PubChem CID 139554790) has the molecular formula C28H21F8N6O5P and a molecular weight of 704.47 g/mol. Its IUPAC name is benzyl [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] hydrogen phosphate.

Molecular Properties

Compound Namebenzyl [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] hydrogen phosphate
PubChem CID139554790
Molecular FormulaC28H21F8N6O5P
Molecular Weight704.47 g/mol
Exact Mass704.12
IUPAC Namebenzyl [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] hydrogen phosphate
SMILESO=P(O)(OCc1ccccc1)OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H21F8N6O5P/c29-19-9-5-4-8-18(19)14-42-23(21-10-11-45-41-21)12-22(40-42)25-37-13-20(30)24(39-25)38-16-26(27(31,32)33,28(34,35)36)47-48(43,44)46-15-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,43,44)(H,37,38,39)
InChIKeyNUJOXFFVBQHXMJ-UHFFFAOYSA-N
XLogP6.93
TPSA137.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.47
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl [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] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl [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] hydrogen phosphate?
The IUPAC name of benzyl [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] hydrogen phosphate (CID 139554790) is benzyl [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] hydrogen phosphate.
What is the SMILES notation for benzyl [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] hydrogen phosphate?
The canonical SMILES for benzyl [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] hydrogen phosphate is O=P(O)(OCc1ccccc1)OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of benzyl [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] hydrogen phosphate?
The InChIKey is NUJOXFFVBQHXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F8N6O5P/c29-19-9-5-4-8-18(19)14-42-23(21-10-11-45-41-21)12-22(40-42)25-37-13-20(30)24(39-25)38-16-26(27(31,32)33,28(34,35)36)47-48(43,44)46-15-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,43,44)(H,37,38,39).
What are the key properties of benzyl [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] hydrogen phosphate?
benzyl [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] hydrogen phosphate has a molecular weight of 704.47 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [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] hydrogen phosphate is sourced from PubChem (CID 139554790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).