2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol

C21H21F2N5O2 — CID 162372723

IUPAC2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol
SMILESOc1cc(-n2ccc(F)n2)ccc1-c1ccc(O[C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)nn1
InChIInChI=1S/C21H21F2N5O2/c22-19-8-9-28(27-19)13-4-5-14(17(29)11-13)15-6-7-20(26-25-15)30-18-10-12-2-1-3-16(24-12)21(18)23/h4-9,11-12,16,18,21,24,29H,1-3,10H2/t12-,16+,18-,21+/m0/s1
InChIKeyIGNIQEKWDLYCFC-UBTUTIANSA-N
MW413.43 g/mol
LogP3.17
Rot. Bonds4

About 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol

2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol (PubChem CID 162372723) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol
PubChem CID162372723
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol
SMILESOc1cc(-n2ccc(F)n2)ccc1-c1ccc(O[C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)nn1
InChIInChI=1S/C21H21F2N5O2/c22-19-8-9-28(27-19)13-4-5-14(17(29)11-13)15-6-7-20(26-25-15)30-18-10-12-2-1-3-16(24-12)21(18)23/h4-9,11-12,16,18,21,24,29H,1-3,10H2/t12-,16+,18-,21+/m0/s1
InChIKeyIGNIQEKWDLYCFC-UBTUTIANSA-N
XLogP3.17
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol?
The IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol (CID 162372723) is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol is Oc1cc(-n2ccc(F)n2)ccc1-c1ccc(O[C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)nn1.
What is the InChIKey of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol?
The InChIKey is IGNIQEKWDLYCFC-UBTUTIANSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-19-8-9-28(27-19)13-4-5-14(17(29)11-13)15-6-7-20(26-25-15)30-18-10-12-2-1-3-16(24-12)21(18)23/h4-9,11-12,16,18,21,24,29H,1-3,10H2/t12-,16+,18-,21+/m0/s1.
What are the key properties of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol?
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol has a molecular weight of 413.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol is sourced from PubChem (CID 162372723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).