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

C23H25F2N5O2 — CID 167360602

IUPAC2-[6-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3ccc(OC4CC5(C)NC(C)(CC5F)C4F)nn3)c(O)c2)n1
InChIInChI=1S/C23H25F2N5O2/c1-13-8-9-30(28-13)14-4-5-15(17(31)10-14)16-6-7-20(27-26-16)32-18-11-22(2)19(24)12-23(3,29-22)21(18)25/h4-10,18-19,21,29,31H,11-12H2,1-3H3
InChIKeyKJJYNKFPJGZWAP-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.68
Rot. Bonds4

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

2-[6-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 167360602) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[6-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[6-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID167360602
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name2-[6-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3ccc(OC4CC5(C)NC(C)(CC5F)C4F)nn3)c(O)c2)n1
InChIInChI=1S/C23H25F2N5O2/c1-13-8-9-30(28-13)14-4-5-15(17(31)10-14)16-6-7-20(27-26-16)32-18-11-22(2)19(24)12-23(3,29-22)21(18)25/h4-10,18-19,21,29,31H,11-12H2,1-3H3
InChIKeyKJJYNKFPJGZWAP-UHFFFAOYSA-N
XLogP3.68
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2,6-difluoro-1,5-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-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 167360602) is 2-[6-[(2,6-difluoro-1,5-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-[(2,6-difluoro-1,5-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-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol is Cc1ccn(-c2ccc(-c3ccc(OC4CC5(C)NC(C)(CC5F)C4F)nn3)c(O)c2)n1.
What is the InChIKey of 2-[6-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is KJJYNKFPJGZWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-13-8-9-30(28-13)14-4-5-15(17(31)10-14)16-6-7-20(27-26-16)32-18-11-22(2)19(24)12-23(3,29-22)21(18)25/h4-10,18-19,21,29,31H,11-12H2,1-3H3.
What are the key properties of 2-[6-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[6-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol has a molecular weight of 441.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-5-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 167360602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).