[(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate

C23H21ClF5N7O3S — CID 134281465

IUPAC[(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate
SMILESCN=[S@]1(=O)C(OC(=O)C(F)(F)F)[C@@](CF)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C23H21ClF5N7O3S/c1-21(2)18(30)33-22(11-25,20(40(21,38)31-3)39-19(37)23(27,28)29)14-8-12(4-6-15(14)26)16-10-36(35-34-16)17-7-5-13(24)9-32-17/h4-10,20H,11H2,1-3H3,(H2,30,33)/t20?,22-,40+/m1/s1
InChIKeyPWYPAAAVPCRZCK-JVTGXKJHSA-N
MW605.98 g/mol
LogP3.97
Rot. Bonds5

About [(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate

[(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 134281465) has the molecular formula C23H21ClF5N7O3S and a molecular weight of 605.98 g/mol. Its IUPAC name is [(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID134281465
Molecular FormulaC23H21ClF5N7O3S
Molecular Weight605.98 g/mol
Exact Mass605.10
IUPAC Name[(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate
SMILESCN=[S@]1(=O)C(OC(=O)C(F)(F)F)[C@@](CF)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C23H21ClF5N7O3S/c1-21(2)18(30)33-22(11-25,20(40(21,38)31-3)39-19(37)23(27,28)29)14-8-12(4-6-15(14)26)16-10-36(35-34-16)17-7-5-13(24)9-32-17/h4-10,20H,11H2,1-3H3,(H2,30,33)/t20?,22-,40+/m1/s1
InChIKeyPWYPAAAVPCRZCK-JVTGXKJHSA-N
XLogP3.97
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.98
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate (CID 134281465) is [(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate is CN=[S@]1(=O)C(OC(=O)C(F)(F)F)[C@@](CF)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(N)C1(C)C.
What is the InChIKey of [(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is PWYPAAAVPCRZCK-JVTGXKJHSA-N. The full InChI is InChI=1S/C23H21ClF5N7O3S/c1-21(2)18(30)33-22(11-25,20(40(21,38)31-3)39-19(37)23(27,28)29)14-8-12(4-6-15(14)26)16-10-36(35-34-16)17-7-5-13(24)9-32-17/h4-10,20H,11H2,1-3H3,(H2,30,33)/t20?,22-,40+/m1/s1.
What are the key properties of [(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate?
[(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 605.98 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-5-amino-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134281465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).