[(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

C24H29BFN5O4 — CID 167360740

IUPAC[(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
SMILESCOCOc1cc(-n2ccnc2)ccc1-c1ccc(O[C@H]2CC3CCCC([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C24H29BFN5O4/c1-25(32)31-17-4-3-5-20(31)24(26)22(13-17)35-23-9-8-19(28-29-23)18-7-6-16(30-11-10-27-14-30)12-21(18)34-15-33-2/h6-12,14,17,20,22,24,32H,3-5,13,15H2,1-2H3/t17?,20?,22-,24+/m0/s1
InChIKeyWWCMCXVHMBDKBO-JABQCBPASA-N
MW481.34 g/mol
LogP3.13
Rot. Bonds8

About [(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

[(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 (PubChem CID 167360740) has the molecular formula C24H29BFN5O4 and a molecular weight of 481.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167360740
Molecular FormulaC24H29BFN5O4
Molecular Weight481.34 g/mol
Exact Mass481.23
IUPAC Name[(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
SMILESCOCOc1cc(-n2ccnc2)ccc1-c1ccc(O[C@H]2CC3CCCC([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C24H29BFN5O4/c1-25(32)31-17-4-3-5-20(31)24(26)22(13-17)35-23-9-8-19(28-29-23)18-7-6-16(30-11-10-27-14-30)12-21(18)34-15-33-2/h6-12,14,17,20,22,24,32H,3-5,13,15H2,1-2H3/t17?,20?,22-,24+/m0/s1
InChIKeyWWCMCXVHMBDKBO-JABQCBPASA-N
XLogP3.13
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 53.13
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,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
tert-butyl (2R,3R)-2-fluoro-3-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 166580489
[(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
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
tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047694
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-[[(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,2R,3R,5S,6R)-2-fluoro-6-methoxy-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369738
tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162372676
2-[6-[[(5S,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369681

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCOc1cc(-n2ccnc2)ccc1-c1ccc(O[C@H]2CC3CCCC([C@H]2F)N3B(C)O)nn1.
What is the InChIKey of [(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?
The InChIKey is WWCMCXVHMBDKBO-JABQCBPASA-N. The full InChI is InChI=1S/C24H29BFN5O4/c1-25(32)31-17-4-3-5-20(31)24(26)22(13-17)35-23-9-8-19(28-29-23)18-7-6-16(30-11-10-27-14-30)12-21(18)34-15-33-2/h6-12,14,17,20,22,24,32H,3-5,13,15H2,1-2H3/t17?,20?,22-,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 481.34 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167360740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).