1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol

C21H15F7N6O2 — CID 90446009

IUPAC1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
SMILESOC(CNc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H15F7N6O2/c22-13-4-2-1-3-12(13)10-34-16(14-6-8-36-33-14)9-15(32-34)18-29-7-5-17(31-18)30-11-19(35,20(23,24)25)21(26,27)28/h1-9,35H,10-11H2,(H,29,30,31)
InChIKeyIAUKMIATAJXYTB-UHFFFAOYSA-N
MW516.38 g/mol
LogP4.45
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol (PubChem CID 90446009) has the molecular formula C21H15F7N6O2 and a molecular weight of 516.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
PubChem CID90446009
Molecular FormulaC21H15F7N6O2
Molecular Weight516.38 g/mol
Exact Mass516.11
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
SMILESOC(CNc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H15F7N6O2/c22-13-4-2-1-3-12(13)10-34-16(14-6-8-36-33-14)9-15(32-34)18-29-7-5-17(31-18)30-11-19(35,20(23,24)25)21(26,27)28/h1-9,35H,10-11H2,(H,29,30,31)
InChIKeyIAUKMIATAJXYTB-UHFFFAOYSA-N
XLogP4.45
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.38
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol (CID 90446009) is 1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol is OC(CNc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The InChIKey is IAUKMIATAJXYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7N6O2/c22-13-4-2-1-3-12(13)10-34-16(14-6-8-36-33-14)9-15(32-34)18-29-7-5-17(31-18)30-11-19(35,20(23,24)25)21(26,27)28/h1-9,35H,10-11H2,(H,29,30,31).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol has a molecular weight of 516.38 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol is sourced from PubChem (CID 90446009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).