5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol

C25H27F2N5O — CID 154598919

IUPAC5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
SMILESCN(c1ccc(-c2ccc(-c3cc(F)nc(F)c3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C25H27F2N5O/c1-24-8-9-25(2,31-24)14-17(13-24)32(3)23-7-6-19(29-30-23)18-5-4-15(10-20(18)33)16-11-21(26)28-22(27)12-16/h4-7,10-12,17,31,33H,8-9,13-14H2,1-3H3/t17?,24-,25+
InChIKeyCUQVRYIDZVKUGV-NPLQWPCOSA-N
MW451.52 g/mol
LogP4.69
Rot. Bonds4

About 5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol

5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol (PubChem CID 154598919) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is 5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
PubChem CID154598919
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
SMILESCN(c1ccc(-c2ccc(-c3cc(F)nc(F)c3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C25H27F2N5O/c1-24-8-9-25(2,31-24)14-17(13-24)32(3)23-7-6-19(29-30-23)18-5-4-15(10-20(18)33)16-11-21(26)28-22(27)12-16/h4-7,10-12,17,31,33H,8-9,13-14H2,1-3H3/t17?,24-,25+
InChIKeyCUQVRYIDZVKUGV-NPLQWPCOSA-N
XLogP4.69
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The IUPAC name of 5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol (CID 154598919) is 5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The canonical SMILES for 5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol is CN(c1ccc(-c2ccc(-c3cc(F)nc(F)c3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2.
What is the InChIKey of 5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The InChIKey is CUQVRYIDZVKUGV-NPLQWPCOSA-N. The full InChI is InChI=1S/C25H27F2N5O/c1-24-8-9-25(2,31-24)14-17(13-24)32(3)23-7-6-19(29-30-23)18-5-4-15(10-20(18)33)16-11-21(26)28-22(27)12-16/h4-7,10-12,17,31,33H,8-9,13-14H2,1-3H3/t17?,24-,25+.
What are the key properties of 5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol has a molecular weight of 451.52 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluoro-4-pyridinyl)-2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol is sourced from PubChem (CID 154598919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).