benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate

C28H31FN6O4 — CID 168896359

IUPACbenzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(O)CNc1nn(C2CCN(C(=O)OCc3ccccc3)CC2)c2cc(-c3ccc(F)cc3O)nnc12
InChIInChI=1S/C28H31FN6O4/c1-28(2,38)17-30-26-25-23(15-22(31-32-25)21-9-8-19(29)14-24(21)36)35(33-26)20-10-12-34(13-11-20)27(37)39-16-18-6-4-3-5-7-18/h3-9,14-15,20,36,38H,10-13,16-17H2,1-2H3,(H,30,33)
InChIKeyYVFGMQCGCUZWRD-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.49
Rot. Bonds7

About benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate

benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate (PubChem CID 168896359) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
PubChem CID168896359
Molecular FormulaC28H31FN6O4
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Namebenzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(O)CNc1nn(C2CCN(C(=O)OCc3ccccc3)CC2)c2cc(-c3ccc(F)cc3O)nnc12
InChIInChI=1S/C28H31FN6O4/c1-28(2,38)17-30-26-25-23(15-22(31-32-25)21-9-8-19(29)14-24(21)36)35(33-26)20-10-12-34(13-11-20)27(37)39-16-18-6-4-3-5-7-18/h3-9,14-15,20,36,38H,10-13,16-17H2,1-2H3,(H,30,33)
InChIKeyYVFGMQCGCUZWRD-UHFFFAOYSA-N
XLogP4.49
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate (CID 168896359) is benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate is CC(C)(O)CNc1nn(C2CCN(C(=O)OCc3ccccc3)CC2)c2cc(-c3ccc(F)cc3O)nnc12.
What is the InChIKey of benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate?
The InChIKey is YVFGMQCGCUZWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-28(2,38)17-30-26-25-23(15-22(31-32-25)21-9-8-19(29)14-24(21)36)35(33-26)20-10-12-34(13-11-20)27(37)39-16-18-6-4-3-5-7-18/h3-9,14-15,20,36,38H,10-13,16-17H2,1-2H3,(H,30,33).
What are the key properties of benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate?
benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168896359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).