3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane

C22H24F2N6O2 — CID 167502883

IUPAC3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCCOc1nc(-c2ccc(OC3CC4CC(F)(F)C(C3)N4C)nn2)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H24F2N6O2/c1-3-31-21-16(13-11-25-26-12-13)4-5-17(27-21)18-6-7-20(29-28-18)32-15-8-14-10-22(23,24)19(9-15)30(14)2/h4-7,11-12,14-15,19H,3,8-10H2,1-2H3,(H,25,26)
InChIKeyUNHSJJHXJXCADB-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.58
Rot. Bonds6

About 3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane

3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 167502883) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID167502883
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCCOc1nc(-c2ccc(OC3CC4CC(F)(F)C(C3)N4C)nn2)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H24F2N6O2/c1-3-31-21-16(13-11-25-26-12-13)4-5-17(27-21)18-6-7-20(29-28-18)32-15-8-14-10-22(23,24)19(9-15)30(14)2/h4-7,11-12,14-15,19H,3,8-10H2,1-2H3,(H,25,26)
InChIKeyUNHSJJHXJXCADB-UHFFFAOYSA-N
XLogP3.58
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane (CID 167502883) is 3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane is CCOc1nc(-c2ccc(OC3CC4CC(F)(F)C(C3)N4C)nn2)ccc1-c1cn[nH]c1.
What is the InChIKey of 3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is UNHSJJHXJXCADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-3-31-21-16(13-11-25-26-12-13)4-5-17(27-21)18-6-7-20(29-28-18)32-15-8-14-10-22(23,24)19(9-15)30(14)2/h4-7,11-12,14-15,19H,3,8-10H2,1-2H3,(H,25,26).
What are the key properties of 3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane?
3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 442.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[6-ethoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]oxy-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 167502883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).