N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

C21H20F7N5O2S — CID 130434809

About N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 130434809) has the molecular formula C21H20F7N5O2S and a molecular weight of 539.48 g/mol. Its IUPAC name is N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
• PubChem CID: 130434809
• Molecular Formula: C21H20F7N5O2S
• Molecular Weight: 539.48 g/mol
• Exact Mass: 539.12
• IUPAC Name: N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
• SMILES: Cc1nc(OCC(F)(F)F)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(C)C[C@](C)(C(F)F)SC(N)=N2)c1
• InChI: InChI=1S/C21H20F7N5O2S/c1-9-15(30-6-13(31-9)35-8-21(26,27)28)16(34)32-10-4-11(14(23)12(22)5-10)19(2)7-20(3,17(24)25)36-18(29)33-19/h4-6,17H,7-8H2,1-3H3,(H2,29,33)(H,32,34)/t19-,20+/m0/s1
• InChIKey: HZDATWKCKRFRIP-VQTJNVASSA-N
• XLogP: 4.95
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

The IUPAC name of N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 130434809) is N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

The canonical SMILES for N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is Cc1nc(OCC(F)(F)F)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(C)C[C@](C)(C(F)F)SC(N)=N2)c1.

What is the InChIKey of N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

The InChIKey is HZDATWKCKRFRIP-VQTJNVASSA-N. The full InChI is InChI=1S/C21H20F7N5O2S/c1-9-15(30-6-13(31-9)35-8-21(26,27)28)16(34)32-10-4-11(14(23)12(22)5-10)19(2)7-20(3,17(24)25)36-18(29)33-19/h4-6,17H,7-8H2,1-3H3,(H2,29,33)(H,32,34)/t19-,20+/m0/s1.

What are the key properties of N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 539.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 130434809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).