2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol

C23H26FN5O2 — CID 167360455

IUPAC2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3ccc(OC4CC5CC(C)(C)C(N5)C4F)nn3)c(O)c2)n1
InChIInChI=1S/C23H26FN5O2/c1-13-8-9-29(28-13)15-4-5-16(18(30)11-15)17-6-7-20(27-26-17)31-19-10-14-12-23(2,3)22(25-14)21(19)24/h4-9,11,14,19,21-22,25,30H,10,12H2,1-3H3
InChIKeyWGAKUJUCBUZORF-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.59
Rot. Bonds4

About 2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol

2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 167360455) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID167360455
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3ccc(OC4CC5CC(C)(C)C(N5)C4F)nn3)c(O)c2)n1
InChIInChI=1S/C23H26FN5O2/c1-13-8-9-29(28-13)15-4-5-16(18(30)11-15)17-6-7-20(27-26-17)31-19-10-14-12-23(2,3)22(25-14)21(19)24/h4-9,11,14,19,21-22,25,30H,10,12H2,1-3H3
InChIKeyWGAKUJUCBUZORF-UHFFFAOYSA-N
XLogP3.59
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol?
The IUPAC name of 2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 167360455) is 2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol.
What is the SMILES notation for 2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol?
The canonical SMILES for 2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol is Cc1ccn(-c2ccc(-c3ccc(OC4CC5CC(C)(C)C(N5)C4F)nn3)c(O)c2)n1.
What is the InChIKey of 2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is WGAKUJUCBUZORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-13-8-9-29(28-13)15-4-5-16(18(30)11-15)17-6-7-20(27-26-17)31-19-10-14-12-23(2,3)22(25-14)21(19)24/h4-9,11,14,19,21-22,25,30H,10,12H2,1-3H3.
What are the key properties of 2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol has a molecular weight of 423.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-fluoro-7,7-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 167360455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).