6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid

C17H20F4N4O6S — CID 175740012

About 6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid

6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 175740012) has the molecular formula C17H20F4N4O6S and a molecular weight of 484.43 g/mol. Its IUPAC name is 6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 175740012
• Molecular Formula: C17H20F4N4O6S
• Molecular Weight: 484.43 g/mol
• Exact Mass: 484.10
• IUPAC Name: 6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid
• SMILES: NC/C(=C\F)COc1ccc(S(=O)(=O)N2CC3CC2CC(=O)N3)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H19FN4O4S.C2HF3O2/c16-5-10(6-17)9-24-15-2-1-13(7-18-15)25(22,23)20-8-11-3-12(20)4-14(21)19-11;3-2(4,5)1(6)7/h1-2,5,7,11-12H,3-4,6,8-9,17H2,(H,19,21);(H,6,7)/b10-5+
• InChIKey: CDBSBSZANSFRBE-OAZHBLANSA-N
• XLogP: 0.56
• TPSA: 151.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.43
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid (CID 175740012) is 6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid is NC/C(=C\F)COc1ccc(S(=O)(=O)N2CC3CC2CC(=O)N3)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is CDBSBSZANSFRBE-OAZHBLANSA-N. The full InChI is InChI=1S/C15H19FN4O4S.C2HF3O2/c16-5-10(6-17)9-24-15-2-1-13(7-18-15)25(22,23)20-8-11-3-12(20)4-14(21)19-11;3-2(4,5)1(6)7/h1-2,5,7,11-12H,3-4,6,8-9,17H2,(H,19,21);(H,6,7)/b10-5+;.

What are the key properties of 6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid?

6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 484.43 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175740012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).