[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 dihydrogen phosphate

C22H17F8N6O6P — CID 139554758

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]oxymethyl dihydrogen phosphate
SMILESO=P(O)(O)OCOC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H17F8N6O6P/c23-13-4-2-1-3-12(13)9-36-17(15-5-6-41-35-15)7-16(34-36)19-31-8-14(24)18(33-19)32-10-20(21(25,26)27,22(28,29)30)40-11-42-43(37,38)39/h1-8H,9-11H2,(H,31,32,33)(H2,37,38,39)
InChIKeyMRUSWBAJUZHXEF-UHFFFAOYSA-N
MW644.37 g/mol
LogP4.68
Rot. Bonds11

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]oxymethyl 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]oxymethyl dihydrogen phosphate (PubChem CID 139554758) has the molecular formula C22H17F8N6O6P and a molecular weight of 644.37 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]oxymethyl 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]oxymethyl dihydrogen phosphate
PubChem CID139554758
Molecular FormulaC22H17F8N6O6P
Molecular Weight644.37 g/mol
Exact Mass644.08
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]oxymethyl dihydrogen phosphate
SMILESO=P(O)(O)OCOC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H17F8N6O6P/c23-13-4-2-1-3-12(13)9-36-17(15-5-6-41-35-15)7-16(34-36)19-31-8-14(24)18(33-19)32-10-20(21(25,26)27,22(28,29)30)40-11-42-43(37,38)39/h1-8H,9-11H2,(H,31,32,33)(H2,37,38,39)
InChIKeyMRUSWBAJUZHXEF-UHFFFAOYSA-N
XLogP4.68
TPSA157.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.37
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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]oxymethyl 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]oxymethyl 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]oxymethyl dihydrogen phosphate (CID 139554758) 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]oxymethyl 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]oxymethyl 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]oxymethyl dihydrogen phosphate is O=P(O)(O)OCOC(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]oxymethyl dihydrogen phosphate?
The InChIKey is MRUSWBAJUZHXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F8N6O6P/c23-13-4-2-1-3-12(13)9-36-17(15-5-6-41-35-15)7-16(34-36)19-31-8-14(24)18(33-19)32-10-20(21(25,26)27,22(28,29)30)40-11-42-43(37,38)39/h1-8H,9-11H2,(H,31,32,33)(H2,37,38,39).
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]oxymethyl 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]oxymethyl dihydrogen phosphate has a molecular weight of 644.37 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 139554758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).