1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol

C21H17F5N6O2 — CID 90446328

IUPAC1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol
SMILESCC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
InChIInChI=1S/C21H17F5N6O2/c1-20(33,21(24,25)26)11-28-18-14(23)9-27-19(29-18)16-8-17(15-6-7-34-31-15)32(30-16)10-12-4-2-3-5-13(12)22/h2-9,33H,10-11H2,1H3,(H,27,28,29)
InChIKeyLOJMEGWLJSIQOY-UHFFFAOYSA-N
MW480.40 g/mol
LogP4.05
Rot. Bonds7

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

1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol (PubChem CID 90446328) has the molecular formula C21H17F5N6O2 and a molecular weight of 480.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol
PubChem CID90446328
Molecular FormulaC21H17F5N6O2
Molecular Weight480.40 g/mol
Exact Mass480.13
IUPAC Name1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol
SMILESCC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
InChIInChI=1S/C21H17F5N6O2/c1-20(33,21(24,25)26)11-28-18-14(23)9-27-19(29-18)16-8-17(15-6-7-34-31-15)32(30-16)10-12-4-2-3-5-13(12)22/h2-9,33H,10-11H2,1H3,(H,27,28,29)
InChIKeyLOJMEGWLJSIQOY-UHFFFAOYSA-N
XLogP4.05
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol (CID 90446328) is 1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol is CC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
The InChIKey is LOJMEGWLJSIQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N6O2/c1-20(33,21(24,25)26)11-28-18-14(23)9-27-19(29-18)16-8-17(15-6-7-34-31-15)32(30-16)10-12-4-2-3-5-13(12)22/h2-9,33H,10-11H2,1H3,(H,27,28,29).
What are the key properties of 1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol has a molecular weight of 480.40 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 90446328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).