[(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate

C20H19F6N5O2S — CID 126488128

About [(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate

[(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate (PubChem CID 126488128) has the molecular formula C20H19F6N5O2S and a molecular weight of 507.46 g/mol. Its IUPAC name is [(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate
• PubChem CID: 126488128
• Molecular Formula: C20H19F6N5O2S
• Molecular Weight: 507.46 g/mol
• Exact Mass: 507.12
• IUPAC Name: [(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate
• SMILES: C/N=C(\N)S[C@@]1(CF)C[C@H]1c1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2C)cc(F)c1F
• InChI: InChI=1S/C20H19F6N5O2S/c1-9-16(29-6-14(30-9)33-8-20(24,25)26)17(32)31-10-3-11(15(23)13(22)4-10)12-5-19(12,7-21)34-18(27)28-2/h3-4,6,12H,5,7-8H2,1-2H3,(H2,27,28)(H,31,32)/t12-,19+/m0/s1
• InChIKey: CAEWQPRRTPIMKW-HXPMCKFVSA-N
• XLogP: 4.13
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate?

The IUPAC name of [(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate (CID 126488128) is [(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate.

What is the SMILES notation for [(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate?

The canonical SMILES for [(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate is C/N=C(\N)S[C@@]1(CF)C[C@H]1c1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2C)cc(F)c1F.

What is the InChIKey of [(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate?

The InChIKey is CAEWQPRRTPIMKW-HXPMCKFVSA-N. The full InChI is InChI=1S/C20H19F6N5O2S/c1-9-16(29-6-14(30-9)33-8-20(24,25)26)17(32)31-10-3-11(15(23)13(22)4-10)12-5-19(12,7-21)34-18(27)28-2/h3-4,6,12H,5,7-8H2,1-2H3,(H2,27,28)(H,31,32)/t12-,19+/m0/s1.

What are the key properties of [(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate?

[(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate has a molecular weight of 507.46 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate is sourced from PubChem (CID 126488128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).