2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone

C22H21F4N3O5S — CID 159714155

About 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone

2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone (PubChem CID 159714155) has the molecular formula C22H21F4N3O5S and a molecular weight of 515.49 g/mol. Its IUPAC name is 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone
• PubChem CID: 159714155
• Molecular Formula: C22H21F4N3O5S
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.11
• IUPAC Name: 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone
• SMILES: C[C@@]1(c2cc(CC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1
• InChI: InChI=1S/C22H21F4N3O5S/c1-20(12-35(31,32)21(19(27)29-20)6-7-33-11-21)15-8-13(2-4-16(15)23)9-18(30)17-5-3-14(10-28-17)34-22(24,25)26/h2-5,8,10H,6-7,9,11-12H2,1H3,(H2,27,29)/t20-,21-/m0/s1
• InChIKey: MZFGOZFXEGNMNS-SFTDATJTSA-N
• XLogP: 2.70
• TPSA: 120.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone?

The IUPAC name of 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone (CID 159714155) is 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone?

The canonical SMILES for 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone is C[C@@]1(c2cc(CC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1.

What is the InChIKey of 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone?

The InChIKey is MZFGOZFXEGNMNS-SFTDATJTSA-N. The full InChI is InChI=1S/C22H21F4N3O5S/c1-20(12-35(31,32)21(19(27)29-20)6-7-33-11-21)15-8-13(2-4-16(15)23)9-18(30)17-5-3-14(10-28-17)34-22(24,25)26/h2-5,8,10H,6-7,9,11-12H2,1H3,(H2,27,29)/t20-,21-/m0/s1.

What are the key properties of 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone?

2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone has a molecular weight of 515.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone is sourced from PubChem (CID 159714155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).