6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C15H14F6N4O6 — CID 87742211

IUPAC6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N2CC(N)C2)c(C#N)cc1C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12N4O2.2C2HF3O2/c1-6-9(11(16)17)2-7(3-12)10(14-6)15-4-8(13)5-15;2*3-2(4,5)1(6)7/h2,8H,4-5,13H2,1H3,(H,16,17);2*(H,6,7)
InChIKeyOZLREBJDGIKCMK-UHFFFAOYSA-N
MW460.29 g/mol
LogP1.37
Rot. Bonds2

About 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87742211) has the molecular formula C15H14F6N4O6 and a molecular weight of 460.29 g/mol. Its IUPAC name is 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87742211
Molecular FormulaC15H14F6N4O6
Molecular Weight460.29 g/mol
Exact Mass460.08
IUPAC Name6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N2CC(N)C2)c(C#N)cc1C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12N4O2.2C2HF3O2/c1-6-9(11(16)17)2-7(3-12)10(14-6)15-4-8(13)5-15;2*3-2(4,5)1(6)7/h2,8H,4-5,13H2,1H3,(H,16,17);2*(H,6,7)
InChIKeyOZLREBJDGIKCMK-UHFFFAOYSA-N
XLogP1.37
TPSA177.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 87742211) is 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is Cc1nc(N2CC(N)C2)c(C#N)cc1C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OZLREBJDGIKCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2.2C2HF3O2/c1-6-9(11(16)17)2-7(3-12)10(14-6)15-4-8(13)5-15;2*3-2(4,5)1(6)7/h2,8H,4-5,13H2,1H3,(H,16,17);2*(H,6,7).
What are the key properties of 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 460.29 g/mol, XLogP of 1.37, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87742211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).