2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol

C26H31FN6O2 — CID 154598848

IUPAC2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)cc2F)cnn1
InChIInChI=1S/C26H31FN6O2/c1-25-8-5-9-26(2,32-25)14-17(13-25)33(3)23-7-6-21(29-30-23)19-11-20(27)18(12-22(19)34)16-10-24(35-4)31-28-15-16/h6-7,10-12,15,17,32,34H,5,8-9,13-14H2,1-4H3/t17?,25-,26+
InChIKeyNONSZEIDQOFRTL-SOMFESITSA-N
MW478.57 g/mol
LogP4.34
Rot. Bonds5

About 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol

2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol (PubChem CID 154598848) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol
PubChem CID154598848
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)cc2F)cnn1
InChIInChI=1S/C26H31FN6O2/c1-25-8-5-9-26(2,32-25)14-17(13-25)33(3)23-7-6-21(29-30-23)19-11-20(27)18(12-22(19)34)16-10-24(35-4)31-28-15-16/h6-7,10-12,15,17,32,34H,5,8-9,13-14H2,1-4H3/t17?,25-,26+
InChIKeyNONSZEIDQOFRTL-SOMFESITSA-N
XLogP4.34
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol?
The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol (CID 154598848) is 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol is COc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)cc2F)cnn1.
What is the InChIKey of 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol?
The InChIKey is NONSZEIDQOFRTL-SOMFESITSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-25-8-5-9-26(2,32-25)14-17(13-25)33(3)23-7-6-21(29-30-23)19-11-20(27)18(12-22(19)34)16-10-24(35-4)31-28-15-16/h6-7,10-12,15,17,32,34H,5,8-9,13-14H2,1-4H3/t17?,25-,26+.
What are the key properties of 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol?
2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol has a molecular weight of 478.57 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol is sourced from PubChem (CID 154598848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).