tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate

C24H31FN6O3 — CID 168896301

IUPACtert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)Nc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3cccc(F)c3O)nnc12
InChIInChI=1S/C24H31FN6O3/c1-14(2)26-22-20-19(13-18(27-28-20)16-7-6-8-17(25)21(16)32)31(29-22)15-9-11-30(12-10-15)23(33)34-24(3,4)5/h6-8,13-15,32H,9-12H2,1-5H3,(H,26,29)
InChIKeyZDGONXVQFLOMCE-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate (PubChem CID 168896301) has the molecular formula C24H31FN6O3 and a molecular weight of 470.55 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
PubChem CID168896301
Molecular FormulaC24H31FN6O3
Molecular Weight470.55 g/mol
Exact Mass470.24
IUPAC Nametert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)Nc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3cccc(F)c3O)nnc12
InChIInChI=1S/C24H31FN6O3/c1-14(2)26-22-20-19(13-18(27-28-20)16-7-6-8-17(25)21(16)32)31(29-22)15-9-11-30(12-10-15)23(33)34-24(3,4)5/h6-8,13-15,32H,9-12H2,1-5H3,(H,26,29)
InChIKeyZDGONXVQFLOMCE-UHFFFAOYSA-N
XLogP4.73
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate (CID 168896301) is tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate is CC(C)Nc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3cccc(F)c3O)nnc12.
What is the InChIKey of tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate?
The InChIKey is ZDGONXVQFLOMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O3/c1-14(2)26-22-20-19(13-18(27-28-20)16-7-6-8-17(25)21(16)32)31(29-22)15-9-11-30(12-10-15)23(33)34-24(3,4)5/h6-8,13-15,32H,9-12H2,1-5H3,(H,26,29).
What are the key properties of tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168896301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).