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

C24H31FN6O3 — CID 168896649

IUPACtert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
SMILESCCCNc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3cccc(F)c3O)nnc12
InChIInChI=1S/C24H31FN6O3/c1-5-11-26-22-20-19(14-18(27-28-20)16-7-6-8-17(25)21(16)32)31(29-22)15-9-12-30(13-10-15)23(33)34-24(2,3)4/h6-8,14-15,32H,5,9-13H2,1-4H3,(H,26,29)
InChIKeySKRMNBVTDBPQSZ-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.73
Rot. Bonds5

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

tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate (PubChem CID 168896649) 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-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
PubChem CID168896649
Molecular FormulaC24H31FN6O3
Molecular Weight470.55 g/mol
Exact Mass470.24
IUPAC Nametert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
SMILESCCCNc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3cccc(F)c3O)nnc12
InChIInChI=1S/C24H31FN6O3/c1-5-11-26-22-20-19(14-18(27-28-20)16-7-6-8-17(25)21(16)32)31(29-22)15-9-12-30(13-10-15)23(33)34-24(2,3)4/h6-8,14-15,32H,5,9-13H2,1-4H3,(H,26,29)
InChIKeySKRMNBVTDBPQSZ-UHFFFAOYSA-N
XLogP4.73
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
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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Related Compounds

tert-butyl 4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
CID 168896586
tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate
CID 168896355
tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate
CID 168896554
tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate
CID 170624642
tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 166459691
tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate
CID 25194500
tert-butyl 4-[4-(propylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 107253321
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide
CID 174049111
tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate
CID 168896482
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 171098212

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate (CID 168896649) is tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propylamino)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-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate is CCCNc1nn(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-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate?
The InChIKey is SKRMNBVTDBPQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O3/c1-5-11-26-22-20-19(14-18(27-28-20)16-7-6-8-17(25)21(16)32)31(29-22)15-9-12-30(13-10-15)23(33)34-24(2,3)4/h6-8,14-15,32H,5,9-13H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 4.73, 5 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-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168896649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).