tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate

C20H26FN5O3 — CID 161322481

IUPACtert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(c2cc(-c3cccc(F)c3O)nnc2N)CC1
InChIInChI=1S/C20H26FN5O3/c1-20(2,3)29-17(27)12-25-7-9-26(10-8-25)16-11-15(23-24-19(16)22)13-5-4-6-14(21)18(13)28/h4-6,11,28H,7-10,12H2,1-3H3,(H2,22,24)
InChIKeyVKIDHWYEAKVYKX-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.03
Rot. Bonds4

About tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate

tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate (PubChem CID 161322481) has the molecular formula C20H26FN5O3 and a molecular weight of 403.46 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate
PubChem CID161322481
Molecular FormulaC20H26FN5O3
Molecular Weight403.46 g/mol
Exact Mass403.20
IUPAC Nametert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(c2cc(-c3cccc(F)c3O)nnc2N)CC1
InChIInChI=1S/C20H26FN5O3/c1-20(2,3)29-17(27)12-25-7-9-26(10-8-25)16-11-15(23-24-19(16)22)13-5-4-6-14(21)18(13)28/h4-6,11,28H,7-10,12H2,1-3H3,(H2,22,24)
InChIKeyVKIDHWYEAKVYKX-UHFFFAOYSA-N
XLogP2.03
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate (CID 161322481) is tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(c2cc(-c3cccc(F)c3O)nnc2N)CC1.
What is the InChIKey of tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate?
The InChIKey is VKIDHWYEAKVYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3/c1-20(2,3)29-17(27)12-25-7-9-26(10-8-25)16-11-15(23-24-19(16)22)13-5-4-6-14(21)18(13)28/h4-6,11,28H,7-10,12H2,1-3H3,(H2,22,24).
What are the key properties of tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate has a molecular weight of 403.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 161322481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).