[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] dihydrogen phosphate

C21H15F8N6O5P — CID 139554764

IUPAC[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] dihydrogen phosphate
SMILESO=P(O)(O)OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H15F8N6O5P/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-39-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(20(24,25)26,21(27,28)29)40-41(36,37)38/h1-8H,9-10H2,(H,30,31,32)(H2,36,37,38)
InChIKeyGYHULCBUJUGCKQ-UHFFFAOYSA-N
MW614.35 g/mol
LogP4.71
Rot. Bonds9

About [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] dihydrogen phosphate

[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] dihydrogen phosphate (PubChem CID 139554764) has the molecular formula C21H15F8N6O5P and a molecular weight of 614.35 g/mol. Its IUPAC name is [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] dihydrogen phosphate.

Molecular Properties

Compound Name[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] dihydrogen phosphate
PubChem CID139554764
Molecular FormulaC21H15F8N6O5P
Molecular Weight614.35 g/mol
Exact Mass614.07
IUPAC Name[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] dihydrogen phosphate
SMILESO=P(O)(O)OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H15F8N6O5P/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-39-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(20(24,25)26,21(27,28)29)40-41(36,37)38/h1-8H,9-10H2,(H,30,31,32)(H2,36,37,38)
InChIKeyGYHULCBUJUGCKQ-UHFFFAOYSA-N
XLogP4.71
TPSA148.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.35
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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] dihydrogen phosphate?
The IUPAC name of [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] dihydrogen phosphate (CID 139554764) is [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] dihydrogen phosphate.
What is the SMILES notation for [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] dihydrogen phosphate?
The canonical SMILES for [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] dihydrogen phosphate is O=P(O)(O)OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [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] dihydrogen phosphate?
The InChIKey is GYHULCBUJUGCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F8N6O5P/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-39-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(20(24,25)26,21(27,28)29)40-41(36,37)38/h1-8H,9-10H2,(H,30,31,32)(H2,36,37,38).
What are the key properties of [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] dihydrogen phosphate?
[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] dihydrogen phosphate has a molecular weight of 614.35 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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] dihydrogen phosphate is sourced from PubChem (CID 139554764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).