tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate

C20H24F3N5O5 — CID 118511814

IUPACtert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)C(O)[C@H]1OC(C)(C)CN(c2ccn(-c3cnnc(C(F)(F)F)c3)n2)C1=O
InChIInChI=1S/C20H24F3N5O5/c1-18(2,3)33-17(31)14(29)15-16(30)27(10-19(4,5)32-15)13-6-7-28(26-13)11-8-12(20(21,22)23)25-24-9-11/h6-9,14-15,29H,10H2,1-5H3/t14?,15-/m1/s1
InChIKeyZLDBSSAFJNSNSI-YSSOQSIOSA-N
MW471.44 g/mol
LogP1.89
Rot. Bonds4

About tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate

tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate (PubChem CID 118511814) has the molecular formula C20H24F3N5O5 and a molecular weight of 471.44 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate
PubChem CID118511814
Molecular FormulaC20H24F3N5O5
Molecular Weight471.44 g/mol
Exact Mass471.17
IUPAC Nametert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)C(O)[C@H]1OC(C)(C)CN(c2ccn(-c3cnnc(C(F)(F)F)c3)n2)C1=O
InChIInChI=1S/C20H24F3N5O5/c1-18(2,3)33-17(31)14(29)15-16(30)27(10-19(4,5)32-15)13-6-7-28(26-13)11-8-12(20(21,22)23)25-24-9-11/h6-9,14-15,29H,10H2,1-5H3/t14?,15-/m1/s1
InChIKeyZLDBSSAFJNSNSI-YSSOQSIOSA-N
XLogP1.89
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate?
The IUPAC name of tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate (CID 118511814) is tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate.
What is the SMILES notation for tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate?
The canonical SMILES for tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate is CC(C)(C)OC(=O)C(O)[C@H]1OC(C)(C)CN(c2ccn(-c3cnnc(C(F)(F)F)c3)n2)C1=O.
What is the InChIKey of tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate?
The InChIKey is ZLDBSSAFJNSNSI-YSSOQSIOSA-N. The full InChI is InChI=1S/C20H24F3N5O5/c1-18(2,3)33-17(31)14(29)15-16(30)27(10-19(4,5)32-15)13-6-7-28(26-13)11-8-12(20(21,22)23)25-24-9-11/h6-9,14-15,29H,10H2,1-5H3/t14?,15-/m1/s1.
What are the key properties of tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate?
tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate has a molecular weight of 471.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 118511814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).