[(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

C22H25BFN5O4 — CID 167369782

IUPAC[(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
SMILESCOCOc1cc(-n2ccnc2)ccc1-c1ccc(O[C@H]2C3CC([C@@H]2F)N(B(C)O)C3)nn1
InChIInChI=1S/C22H25BFN5O4/c1-23(30)29-11-14-9-18(29)21(24)22(14)33-20-6-5-17(26-27-20)16-4-3-15(28-8-7-25-12-28)10-19(16)32-13-31-2/h3-8,10,12,14,18,21-22,30H,9,11,13H2,1-2H3/t14?,18?,21-,22-/m0/s1
InChIKeyMTLGNAHDQZPUFL-WCPKVPPHSA-N
MW453.28 g/mol
LogP2.21
Rot. Bonds8

About [(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

[(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 (PubChem CID 167369782) has the molecular formula C22H25BFN5O4 and a molecular weight of 453.28 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167369782
Molecular FormulaC22H25BFN5O4
Molecular Weight453.28 g/mol
Exact Mass453.20
IUPAC Name[(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
SMILESCOCOc1cc(-n2ccnc2)ccc1-c1ccc(O[C@H]2C3CC([C@@H]2F)N(B(C)O)C3)nn1
InChIInChI=1S/C22H25BFN5O4/c1-23(30)29-11-14-9-18(29)21(24)22(14)33-20-6-5-17(26-27-20)16-4-3-15(28-8-7-25-12-28)10-19(16)32-13-31-2/h3-8,10,12,14,18,21-22,30H,9,11,13H2,1-2H3/t14?,18?,21-,22-/m0/s1
InChIKeyMTLGNAHDQZPUFL-WCPKVPPHSA-N
XLogP2.21
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 52.21
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

[(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
[(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-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369710
2-[6-[[(5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369964
2-[6-[[(5S,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369681
2-[6-[[(1S,4S,5R,6S)-6-fluoro-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847605
2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370003
2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369792
2-[6-[[(1R,3S,5S,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167360510
2-[6-[[(1S,5S,6S)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369976
2-[5-[[(5R,6R)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167368721
2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370147

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCOc1cc(-n2ccnc2)ccc1-c1ccc(O[C@H]2C3CC([C@@H]2F)N(B(C)O)C3)nn1.
What is the InChIKey of [(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?
The InChIKey is MTLGNAHDQZPUFL-WCPKVPPHSA-N. The full InChI is InChI=1S/C22H25BFN5O4/c1-23(30)29-11-14-9-18(29)21(24)22(14)33-20-6-5-17(26-27-20)16-4-3-15(28-8-7-25-12-28)10-19(16)32-13-31-2/h3-8,10,12,14,18,21-22,30H,9,11,13H2,1-2H3/t14?,18?,21-,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 453.28 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167369782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).