2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone

C22H21F4N3O4S — CID 161049480

About 2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone

2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone (PubChem CID 161049480) has the molecular formula C22H21F4N3O4S and a molecular weight of 499.49 g/mol. Its IUPAC name is 2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
• PubChem CID: 161049480
• Molecular Formula: C22H21F4N3O4S
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.12
• IUPAC Name: 2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
• SMILES: Cc1cc(OC(F)F)cnc1C(=O)Cc1ccc(F)c([C@]2(CF)CS(=O)(=O)C3(CC3)C(N)=N2)c1
• InChI: InChI=1S/C22H21F4N3O4S/c1-12-6-14(33-20(25)26)9-28-18(12)17(30)8-13-2-3-16(24)15(7-13)21(10-23)11-34(31,32)22(4-5-22)19(27)29-21/h2-3,6-7,9,20H,4-5,8,10-11H2,1H3,(H2,27,29)/t21-/m0/s1
• InChIKey: UBYCDGUXNFFNPF-NRFANRHFSA-N
• XLogP: 3.04
• TPSA: 111.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone?

The IUPAC name of 2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone (CID 161049480) is 2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone?

The canonical SMILES for 2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone is Cc1cc(OC(F)F)cnc1C(=O)Cc1ccc(F)c([C@]2(CF)CS(=O)(=O)C3(CC3)C(N)=N2)c1.

What is the InChIKey of 2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone?

The InChIKey is UBYCDGUXNFFNPF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21F4N3O4S/c1-12-6-14(33-20(25)26)9-28-18(12)17(30)8-13-2-3-16(24)15(7-13)21(10-23)11-34(31,32)22(4-5-22)19(27)29-21/h2-3,6-7,9,20H,4-5,8,10-11H2,1H3,(H2,27,29)/t21-/m0/s1.

What are the key properties of 2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone?

2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone has a molecular weight of 499.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone is sourced from PubChem (CID 161049480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).