2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol

C22H25FN6O — CID 137464784

IUPAC2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1ccc(-c2cc(F)c(-c3cn[nH]c3)cc2O)nn1)C1C[C@H]2CCC[C@@H](C1)N2
InChIInChI=1S/C22H25FN6O/c1-29(16-7-14-3-2-4-15(8-16)26-14)22-6-5-20(27-28-22)18-9-19(23)17(10-21(18)30)13-11-24-25-12-13/h5-6,9-12,14-16,26,30H,2-4,7-8H2,1H3,(H,24,25)/t14-,15+,16?
InChIKeyDRIPEUYMVJKMAE-XYPWUTKMSA-N
MW408.48 g/mol
LogP3.49
Rot. Bonds4

About 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol

2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol (PubChem CID 137464784) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
PubChem CID137464784
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1ccc(-c2cc(F)c(-c3cn[nH]c3)cc2O)nn1)C1C[C@H]2CCC[C@@H](C1)N2
InChIInChI=1S/C22H25FN6O/c1-29(16-7-14-3-2-4-15(8-16)26-14)22-6-5-20(27-28-22)18-9-19(23)17(10-21(18)30)13-11-24-25-12-13/h5-6,9-12,14-16,26,30H,2-4,7-8H2,1H3,(H,24,25)/t14-,15+,16?
InChIKeyDRIPEUYMVJKMAE-XYPWUTKMSA-N
XLogP3.49
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol (CID 137464784) is 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol is CN(c1ccc(-c2cc(F)c(-c3cn[nH]c3)cc2O)nn1)C1C[C@H]2CCC[C@@H](C1)N2.
What is the InChIKey of 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is DRIPEUYMVJKMAE-XYPWUTKMSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-29(16-7-14-3-2-4-15(8-16)26-14)22-6-5-20(27-28-22)18-9-19(23)17(10-21(18)30)13-11-24-25-12-13/h5-6,9-12,14-16,26,30H,2-4,7-8H2,1H3,(H,24,25)/t14-,15+,16?.
What are the key properties of 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol?
2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 408.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 137464784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).