(8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid

C26H28F4N6O5S — CID 122575442

IUPAC(8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid
SMILESCN=S1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(OC)cn4)no3)ccc2F)N=C(N)C12CCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27FN6O3S.C2HF3O2/c1-23(14-35(32,27-2)24(22(26)30-23)8-4-5-9-24)17-10-15(6-7-18(17)25)20-11-19(31-34-20)21-28-12-16(33-3)13-29-21;3-2(4,5)1(6)7/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H2,26,30);(H,6,7)/t23-,35?;/m0./s1
InChIKeyPLYMZWOPWFFIEH-HFUJSZGFSA-N
MW612.61 g/mol
LogP4.58
Rot. Bonds4

About (8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid

(8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid (PubChem CID 122575442) has the molecular formula C26H28F4N6O5S and a molecular weight of 612.61 g/mol. Its IUPAC name is (8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid
PubChem CID122575442
Molecular FormulaC26H28F4N6O5S
Molecular Weight612.61 g/mol
Exact Mass612.18
IUPAC Name(8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid
SMILESCN=S1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(OC)cn4)no3)ccc2F)N=C(N)C12CCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27FN6O3S.C2HF3O2/c1-23(14-35(32,27-2)24(22(26)30-23)8-4-5-9-24)17-10-15(6-7-18(17)25)20-11-19(31-34-20)21-28-12-16(33-3)13-29-21;3-2(4,5)1(6)7/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H2,26,30);(H,6,7)/t23-,35?;/m0./s1
InChIKeyPLYMZWOPWFFIEH-HFUJSZGFSA-N
XLogP4.58
TPSA166.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.61
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid (CID 122575442) is (8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid is CN=S1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(OC)cn4)no3)ccc2F)N=C(N)C12CCCC2.O=C(O)C(F)(F)F.
What is the InChIKey of (8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PLYMZWOPWFFIEH-HFUJSZGFSA-N. The full InChI is InChI=1S/C24H27FN6O3S.C2HF3O2/c1-23(14-35(32,27-2)24(22(26)30-23)8-4-5-9-24)17-10-15(6-7-18(17)25)20-11-19(31-34-20)21-28-12-16(33-3)13-29-21;3-2(4,5)1(6)7/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H2,26,30);(H,6,7)/t23-,35?;/m0./s1.
What are the key properties of (8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid?
(8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid has a molecular weight of 612.61 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122575442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).