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

C22H23FN4O2S — CID 167360694

IUPAC2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
SMILESCc1ncc(-c2ccc(-c3ccc(O[C@H]4CC5CCCC(N5)[C@H]4F)nn3)c(O)c2)s1
InChIInChI=1S/C22H23FN4O2S/c1-12-24-11-20(30-12)13-5-6-15(18(28)9-13)16-7-8-21(27-26-16)29-19-10-14-3-2-4-17(25-14)22(19)23/h5-9,11,14,17,19,22,25,28H,2-4,10H2,1H3/t14?,17?,19-,22+/m0/s1
InChIKeyNXPUWXJNFRDKRQ-UCQMRJNNSA-N
MW426.52 g/mol
LogP4.28
Rot. Bonds4

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

2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol (PubChem CID 167360694) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
PubChem CID167360694
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
SMILESCc1ncc(-c2ccc(-c3ccc(O[C@H]4CC5CCCC(N5)[C@H]4F)nn3)c(O)c2)s1
InChIInChI=1S/C22H23FN4O2S/c1-12-24-11-20(30-12)13-5-6-15(18(28)9-13)16-7-8-21(27-26-16)29-19-10-14-3-2-4-17(25-14)22(19)23/h5-9,11,14,17,19,22,25,28H,2-4,10H2,1H3/t14?,17?,19-,22+/m0/s1
InChIKeyNXPUWXJNFRDKRQ-UCQMRJNNSA-N
XLogP4.28
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methylthiophen-2-yl)phenol
CID 167360712
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methylpyrazin-2-yl)phenol
CID 162372853
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-4-yl)phenol
CID 162372829
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167360647
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-3-pyridinyl)phenol
CID 162372777
2-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(6-methylpyrazin-2-yl)phenol
CID 167360619
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162372760
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167360734
2-[6-[[(1S,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162372883
2-[6-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167360526
2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162372750
5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one
CID 162372701

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The IUPAC name of 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol (CID 167360694) is 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol.
What is the SMILES notation for 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The canonical SMILES for 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol is Cc1ncc(-c2ccc(-c3ccc(O[C@H]4CC5CCCC(N5)[C@H]4F)nn3)c(O)c2)s1.
What is the InChIKey of 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?
The InChIKey is NXPUWXJNFRDKRQ-UCQMRJNNSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-12-24-11-20(30-12)13-5-6-15(18(28)9-13)16-7-8-21(27-26-16)29-19-10-14-3-2-4-17(25-14)22(19)23/h5-9,11,14,17,19,22,25,28H,2-4,10H2,1H3/t14?,17?,19-,22+/m0/s1.
What are the key properties of 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol has a molecular weight of 426.52 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol is sourced from PubChem (CID 167360694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).