6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile

C22H22F2N4O2S — CID 135124957

About 6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile

6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile (PubChem CID 135124957) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile
• PubChem CID: 135124957
• Molecular Formula: C22H22F2N4O2S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.14
• IUPAC Name: 6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile
• SMILES: Cc1cc(C#N)cnc1/C(F)=C/c1ccc(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1
• InChI: InChI=1S/C22H22F2N4O2S/c1-13-7-15(10-25)11-27-19(13)18(24)9-14-5-6-17(23)16(8-14)22(4)12-31(29,30)21(2,3)20(26)28-22/h5-9,11H,12H2,1-4H3,(H2,26,28)/b18-9-/t22-/m0/s1
• InChIKey: SCXIEKHWLXYYHR-KRJVNCKSSA-N
• XLogP: 3.65
• TPSA: 109.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile?

The IUPAC name of 6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile (CID 135124957) is 6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile is Cc1cc(C#N)cnc1/C(F)=C/c1ccc(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1.

What is the InChIKey of 6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile?

The InChIKey is SCXIEKHWLXYYHR-KRJVNCKSSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-13-7-15(10-25)11-27-19(13)18(24)9-14-5-6-17(23)16(8-14)22(4)12-31(29,30)21(2,3)20(26)28-22/h5-9,11H,12H2,1-4H3,(H2,26,28)/b18-9-/t22-/m0/s1.

What are the key properties of 6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile?

6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile has a molecular weight of 444.51 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile is sourced from PubChem (CID 135124957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).