(4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide

C22H23F5N6O3S — CID 126488807

About (4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide

(4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide (PubChem CID 126488807) has the molecular formula C22H23F5N6O3S and a molecular weight of 546.52 g/mol. Its IUPAC name is (4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide.

Molecular Properties

• Compound Name: (4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide
• PubChem CID: 126488807
• Molecular Formula: C22H23F5N6O3S
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.15
• IUPAC Name: (4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide
• SMILES: CNC(=O)[C@@]1(C)SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(F)c2F)C1C
• InChI: InChI=1S/C22H23F5N6O3S/c1-10-20(2,33-19(28)37-21(10,3)18(35)29-4)12-5-11(6-13(23)16(12)24)32-17(34)14-7-31-15(8-30-14)36-9-22(25,26)27/h5-8,10H,9H2,1-4H3,(H2,28,33)(H,29,35)(H,32,34)/t10?,20-,21-/m0/s1
• InChIKey: WUPBSEGQVFXVFN-WDSQRNBNSA-N
• XLogP: 3.37
• TPSA: 131.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide?

The IUPAC name of (4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide (CID 126488807) is (4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide.

What is the SMILES notation for (4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide?

The canonical SMILES for (4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide is CNC(=O)[C@@]1(C)SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(F)c2F)C1C.

What is the InChIKey of (4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide?

The InChIKey is WUPBSEGQVFXVFN-WDSQRNBNSA-N. The full InChI is InChI=1S/C22H23F5N6O3S/c1-10-20(2,33-19(28)37-21(10,3)18(35)29-4)12-5-11(6-13(23)16(12)24)32-17(34)14-7-31-15(8-30-14)36-9-22(25,26)27/h5-8,10H,9H2,1-4H3,(H2,28,33)(H,29,35)(H,32,34)/t10?,20-,21-/m0/s1.

What are the key properties of (4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide?

(4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide has a molecular weight of 546.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide is sourced from PubChem (CID 126488807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).