[(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

C12H19BFN5OS — CID 169299871

IUPAC[(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCSc1ncc(N[C@@H]2CC3CCC([C@@H]2F)N3B(C)O)nn1
InChIInChI=1S/C12H19BFN5OS/c1-13(20)19-7-3-4-9(19)11(14)8(5-7)16-10-6-15-12(21-2)18-17-10/h6-9,11,20H,3-5H2,1-2H3,(H,16,17)/t7?,8-,9?,11-/m1/s1
InChIKeyWCQXXCNJDOYIBY-FOLWWEGKSA-N
MW311.20 g/mol
LogP1.06
Rot. Bonds4

About [(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

[(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (PubChem CID 169299871) has the molecular formula C12H19BFN5OS and a molecular weight of 311.20 g/mol. Its IUPAC name is [(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
PubChem CID169299871
Molecular FormulaC12H19BFN5OS
Molecular Weight311.20 g/mol
Exact Mass311.14
IUPAC Name[(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCSc1ncc(N[C@@H]2CC3CCC([C@@H]2F)N3B(C)O)nn1
InChIInChI=1S/C12H19BFN5OS/c1-13(20)19-7-3-4-9(19)11(14)8(5-7)16-10-6-15-12(21-2)18-17-10/h6-9,11,20H,3-5H2,1-2H3,(H,16,17)/t7?,8-,9?,11-/m1/s1
InChIKeyWCQXXCNJDOYIBY-FOLWWEGKSA-N
XLogP1.06
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid with MolForge

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Related Compounds

[(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167368971
(1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 170189288
CID 169299827
CID 169299827
[(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167368996
[(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 174090810
[(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 169299814
tert-butyl (1S,2R,4R)-2-[[5-(difluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 118867992
(3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411991
[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118867981
(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118882316
(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118882372
(1S,2R,3R,5R)-1-tert-butyl-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155047179

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The IUPAC name of [(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (CID 169299871) is [(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.
What is the SMILES notation for [(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The canonical SMILES for [(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is CSc1ncc(N[C@@H]2CC3CCC([C@@H]2F)N3B(C)O)nn1.
What is the InChIKey of [(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The InChIKey is WCQXXCNJDOYIBY-FOLWWEGKSA-N. The full InChI is InChI=1S/C12H19BFN5OS/c1-13(20)19-7-3-4-9(19)11(14)8(5-7)16-10-6-15-12(21-2)18-17-10/h6-9,11,20H,3-5H2,1-2H3,(H,16,17)/t7?,8-,9?,11-/m1/s1.
What are the key properties of [(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
[(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid has a molecular weight of 311.20 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is sourced from PubChem (CID 169299871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).