2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-methyl-1,2,4-triazol-1-yl)phenol

C21H23FN6O2 — CID 162372722

IUPAC2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-methyl-1,2,4-triazol-1-yl)phenol
SMILESCc1ncn(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C21H23FN6O2/c1-12-23-11-28(27-12)14-5-6-15(18(29)10-14)16-7-8-20(26-25-16)30-19-9-13-3-2-4-17(24-13)21(19)22/h5-8,10-11,13,17,19,21,24,29H,2-4,9H2,1H3/t13-,17+,19-,21+/m0/s1
InChIKeyGZDOJUMXLDPMBL-TUTGDRGFSA-N
MW410.45 g/mol
LogP2.74
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-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-1-yl)phenol (PubChem CID 162372722) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 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-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-1-yl)phenol
PubChem CID162372722
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-methyl-1,2,4-triazol-1-yl)phenol
SMILESCc1ncn(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C21H23FN6O2/c1-12-23-11-28(27-12)14-5-6-15(18(29)10-14)16-7-8-20(26-25-16)30-19-9-13-3-2-4-17(24-13)21(19)22/h5-8,10-11,13,17,19,21,24,29H,2-4,9H2,1H3/t13-,17+,19-,21+/m0/s1
InChIKeyGZDOJUMXLDPMBL-TUTGDRGFSA-N
XLogP2.74
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol
CID 162660023
3-Methoxy-4-(2-methyl-4-pyridyl)aniline
CID 138693503
8-(4-fluorophenyl)-N-[3-methoxy-4-(6-methylpyridazin-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 118717944
US10954216, Example 165
CID 146222644
N-[(2-fluoro-6-methoxyphenyl)methyl]-8-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 146458363
2-[6-[(1,5-Dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
CID 153532668
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
CID 154598851
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
CID 154598884
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 162372673
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-methyl-1,2,4-triazol-1-yl)phenol
CID 162372693
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
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-fluoropyrazol-1-yl)phenol
CID 162372754

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-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-1-yl)phenol (CID 162372722) is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(3-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-1-yl)phenol is Cc1ncn(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)n1.
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-methyl-1,2,4-triazol-1-yl)phenol?
The InChIKey is GZDOJUMXLDPMBL-TUTGDRGFSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-12-23-11-28(27-12)14-5-6-15(18(29)10-14)16-7-8-20(26-25-16)30-19-9-13-3-2-4-17(24-13)21(19)22/h5-8,10-11,13,17,19,21,24,29H,2-4,9H2,1H3/t13-,17+,19-,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-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-1-yl)phenol has a molecular weight of 410.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-methyl-1,2,4-triazol-1-yl)phenol is sourced from PubChem (CID 162372722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).