[(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate

C25H23ClF4N6O4S — CID 134281716

IUPAC[(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)N=C(N)C12CCCC2OC(=O)C(F)(F)F
InChIInChI=1S/C25H23ClF4N6O4S/c1-23(12-41(38,32-2)24(21(31)35-23)7-3-4-19(24)39-22(37)25(28,29)30)15-8-13(5-6-16(15)27)18-9-17(36-40-18)20-33-10-14(26)11-34-20/h5-6,8-11,19H,3-4,7,12H2,1-2H3,(H2,31,35)/t19?,23-,24?,41+/m0/s1
InChIKeyFUEDCVIOWGIMAU-AXHSBPKTSA-N
MW615.01 g/mol
LogP4.67
Rot. Bonds4

About [(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate

[(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate (PubChem CID 134281716) has the molecular formula C25H23ClF4N6O4S and a molecular weight of 615.01 g/mol. Its IUPAC name is [(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate
PubChem CID134281716
Molecular FormulaC25H23ClF4N6O4S
Molecular Weight615.01 g/mol
Exact Mass614.11
IUPAC Name[(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)N=C(N)C12CCCC2OC(=O)C(F)(F)F
InChIInChI=1S/C25H23ClF4N6O4S/c1-23(12-41(38,32-2)24(21(31)35-23)7-3-4-19(24)39-22(37)25(28,29)30)15-8-13(5-6-16(15)27)18-9-17(36-40-18)20-33-10-14(26)11-34-20/h5-6,8-11,19H,3-4,7,12H2,1-2H3,(H2,31,35)/t19?,23-,24?,41+/m0/s1
InChIKeyFUEDCVIOWGIMAU-AXHSBPKTSA-N
XLogP4.67
TPSA145.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.01
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate (CID 134281716) is [(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate is CN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)N=C(N)C12CCCC2OC(=O)C(F)(F)F.
What is the InChIKey of [(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is FUEDCVIOWGIMAU-AXHSBPKTSA-N. The full InChI is InChI=1S/C25H23ClF4N6O4S/c1-23(12-41(38,32-2)24(21(31)35-23)7-3-4-19(24)39-22(37)25(28,29)30)15-8-13(5-6-16(15)27)18-9-17(36-40-18)20-33-10-14(26)11-34-20/h5-6,8-11,19H,3-4,7,12H2,1-2H3,(H2,31,35)/t19?,23-,24?,41+/m0/s1.
What are the key properties of [(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate?
[(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 615.01 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8R)-10-amino-8-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134281716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).