[(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid

C23H28BFN6O3 — CID 167369451

IUPAC[(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
SMILESCOCOc1cc(-n2ccnc2)ccc1-c1ccc(N(C)[C@@H]2C3CC([C@@H]2F)N(B(C)O)C3)nn1
InChIInChI=1S/C23H28BFN6O3/c1-24(32)31-12-15-10-19(31)22(25)23(15)29(2)21-7-6-18(27-28-21)17-5-4-16(30-9-8-26-13-30)11-20(17)34-14-33-3/h4-9,11,13,15,19,22-23,32H,10,12,14H2,1-3H3/t15?,19?,22-,23+/m0/s1
InChIKeyNFKNKJMOGIPJGE-WBOGZLIBSA-N
MW466.33 g/mol
LogP2.27
Rot. Bonds8

About [(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid

[(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid (PubChem CID 167369451) has the molecular formula C23H28BFN6O3 and a molecular weight of 466.33 g/mol. Its IUPAC name is [(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
PubChem CID167369451
Molecular FormulaC23H28BFN6O3
Molecular Weight466.33 g/mol
Exact Mass466.23
IUPAC Name[(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
SMILESCOCOc1cc(-n2ccnc2)ccc1-c1ccc(N(C)[C@@H]2C3CC([C@@H]2F)N(B(C)O)C3)nn1
InChIInChI=1S/C23H28BFN6O3/c1-24(32)31-12-15-10-19(31)22(25)23(15)29(2)21-7-6-18(27-28-21)17-5-4-16(30-9-8-26-13-30)11-20(17)34-14-33-3/h4-9,11,13,15,19,22-23,32H,10,12,14H2,1-3H3/t15?,19?,22-,23+/m0/s1
InChIKeyNFKNKJMOGIPJGE-WBOGZLIBSA-N
XLogP2.27
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(5S,6S)-6-fluoro-5-[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
CID 167369782
2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369310
2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369846
2-[6-[[(5S,6R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369654
[(2R,3S)-2-fluoro-3-[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 167360740
2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370208
2-[6-[[(1R,4R,5S,6R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369495
2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847729
2-[6-[[(1S,5S,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369685
[(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167388998
2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 166586338
2-[6-[[(1R,2S,3S,6R)-6-ethyl-2-fluoro-3,6-dimethylcycloheptyl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 174035755

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid?
The IUPAC name of [(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid (CID 167369451) is [(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid.
What is the SMILES notation for [(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid?
The canonical SMILES for [(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid is COCOc1cc(-n2ccnc2)ccc1-c1ccc(N(C)[C@@H]2C3CC([C@@H]2F)N(B(C)O)C3)nn1.
What is the InChIKey of [(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid?
The InChIKey is NFKNKJMOGIPJGE-WBOGZLIBSA-N. The full InChI is InChI=1S/C23H28BFN6O3/c1-24(32)31-12-15-10-19(31)22(25)23(15)29(2)21-7-6-18(27-28-21)17-5-4-16(30-9-8-26-13-30)11-20(17)34-14-33-3/h4-9,11,13,15,19,22-23,32H,10,12,14H2,1-3H3/t15?,19?,22-,23+/m0/s1.
What are the key properties of [(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid?
[(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid has a molecular weight of 466.33 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid is sourced from PubChem (CID 167369451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).