6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C24H24F4N8O3S — CID 134281525

IUPAC6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cn(-c4ccc(C#N)cn4)nn3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23FN8OS.C2HF3O2/c1-21(2)20(25)28-22(3,13-33(21,32)26-4)16-9-15(6-7-17(16)23)18-12-31(30-29-18)19-8-5-14(10-24)11-27-19;3-2(4,5)1(6)7/h5-9,11-12H,13H2,1-4H3,(H2,25,28);(H,6,7)/t22-,33+;/m0./s1
InChIKeyVOUOGMXCPDFERT-PUYPLJQRSA-N
MW580.57 g/mol
LogP3.44
Rot. Bonds3

About 6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 134281525) has the molecular formula C24H24F4N8O3S and a molecular weight of 580.57 g/mol. Its IUPAC name is 6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID134281525
Molecular FormulaC24H24F4N8O3S
Molecular Weight580.57 g/mol
Exact Mass580.16
IUPAC Name6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cn(-c4ccc(C#N)cn4)nn3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23FN8OS.C2HF3O2/c1-21(2)20(25)28-22(3,13-33(21,32)26-4)16-9-15(6-7-17(16)23)18-12-31(30-29-18)19-8-5-14(10-24)11-27-19;3-2(4,5)1(6)7/h5-9,11-12H,13H2,1-4H3,(H2,25,28);(H,6,7)/t22-,33+;/m0./s1
InChIKeyVOUOGMXCPDFERT-PUYPLJQRSA-N
XLogP3.44
TPSA172.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 134281525) is 6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is CN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cn(-c4ccc(C#N)cn4)nn3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is VOUOGMXCPDFERT-PUYPLJQRSA-N. The full InChI is InChI=1S/C22H23FN8OS.C2HF3O2/c1-21(2)20(25)28-22(3,13-33(21,32)26-4)16-9-15(6-7-17(16)23)18-12-31(30-29-18)19-8-5-14(10-24)11-27-19;3-2(4,5)1(6)7/h5-9,11-12H,13H2,1-4H3,(H2,25,28);(H,6,7)/t22-,33+;/m0./s1.
What are the key properties of 6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 580.57 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(1R,3R)-5-amino-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]triazol-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134281525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).