4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol

C20H25FN6O2 — CID 168896294

IUPAC4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol
SMILESCC(C)(O)CNc1nn(C2CCNCC2)c2cc(-c3cc(F)ccc3O)nnc12
InChIInChI=1S/C20H25FN6O2/c1-20(2,29)11-23-19-18-16(27(26-19)13-5-7-22-8-6-13)10-15(24-25-18)14-9-12(21)3-4-17(14)28/h3-4,9-10,13,22,28-29H,5-8,11H2,1-2H3,(H,23,26)
InChIKeyWRARODKHUSYBAB-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.45
Rot. Bonds5

About 4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol

4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol (PubChem CID 168896294) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol
PubChem CID168896294
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol
SMILESCC(C)(O)CNc1nn(C2CCNCC2)c2cc(-c3cc(F)ccc3O)nnc12
InChIInChI=1S/C20H25FN6O2/c1-20(2,29)11-23-19-18-16(27(26-19)13-5-7-22-8-6-13)10-15(24-25-18)14-9-12(21)3-4-17(14)28/h3-4,9-10,13,22,28-29H,5-8,11H2,1-2H3,(H,23,26)
InChIKeyWRARODKHUSYBAB-UHFFFAOYSA-N
XLogP2.45
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol?
The IUPAC name of 4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol (CID 168896294) is 4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol?
The canonical SMILES for 4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol is CC(C)(O)CNc1nn(C2CCNCC2)c2cc(-c3cc(F)ccc3O)nnc12.
What is the InChIKey of 4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol?
The InChIKey is WRARODKHUSYBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-20(2,29)11-23-19-18-16(27(26-19)13-5-7-22-8-6-13)10-15(24-25-18)14-9-12(21)3-4-17(14)28/h3-4,9-10,13,22,28-29H,5-8,11H2,1-2H3,(H,23,26).
What are the key properties of 4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol?
4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol has a molecular weight of 400.46 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol is sourced from PubChem (CID 168896294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).