[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate

C₂₅H₂₉F₅N₆O₃S — CID 118885056

About [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate

[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate (PubChem CID 118885056) has the molecular formula C₂₅H₂₉F₅N₆O₃S and a molecular weight of 588.60 g/mol. Its IUPAC name is [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate.

Molecular Properties

• Compound Name: [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate
• PubChem CID: 118885056
• Molecular Formula: C₂₅H₂₉F₅N₆O₃S
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.19
• IUPAC Name: [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate
• SMILES: CC(C)(S/C(N)=N/C(C)(C)c1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)ccc1F)C(=O)N1CC[C@H](F)C1
• InChI: InChI=1S/C25H29F5N6O3S/c1-23(2,35-22(31)40-24(3,4)21(38)36-8-7-14(26)12-36)16-9-15(5-6-17(16)27)34-20(37)18-10-33-19(11-32-18)39-13-25(28,29)30/h5-6,9-11,14H,7-8,12-13H2,1-4H3,(H2,31,35)(H,34,37)/t14-/m0/s1
• InChIKey: ZHTDGVNBDIZAIB-AWEZNQCLSA-N
• XLogP: 4.44
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate?

The IUPAC name of [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate (CID 118885056) is [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate.

What is the SMILES notation for [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate?

The canonical SMILES for [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate is CC(C)(S/C(N)=N/C(C)(C)c1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)ccc1F)C(=O)N1CC[C@H](F)C1.

What is the InChIKey of [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate?

The InChIKey is ZHTDGVNBDIZAIB-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H29F5N6O3S/c1-23(2,35-22(31)40-24(3,4)21(38)36-8-7-14(26)12-36)16-9-15(5-6-17(16)27)34-20(37)18-10-33-19(11-32-18)39-13-25(28,29)30/h5-6,9-11,14H,7-8,12-13H2,1-4H3,(H2,31,35)(H,34,37)/t14-/m0/s1.

What are the key properties of [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate?

[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate has a molecular weight of 588.60 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate is sourced from PubChem (CID 118885056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118885056 — identifiers, structure, computed properties (public domain)

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