3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate

C42H34F6N12O6S2 — CID 158600909

About 3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate

3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate (PubChem CID 158600909) has the molecular formula C42H34F6N12O6S2 and a molecular weight of 980.93 g/mol. Its IUPAC name is 3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate.

Molecular Properties

• Compound Name: 3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate
• PubChem CID: 158600909
• Molecular Formula: C42H34F6N12O6S2
• Molecular Weight: 980.93 g/mol
• Exact Mass: 980.21
• IUPAC Name: 3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate
• SMILES: NS(=O)(=O)c1nccnc1C(F)F.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2nccnc2C(F)F)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2OC#N)ccn1
• InChI: InChI=1S/C21H17F3N6O3S.C16H12FN3O.C5H5F2N3O2S/c1-11(2)14-9-13(22)10-15(12-4-5-26-16(8-12)25-3)17(14)29-21(31)30-34(32,33)20-18(19(23)24)27-6-7-28-20;1-10(2)13-7-12(17)8-14(16(13)21-9-18)11-4-5-20-15(6-11)19-3;6-4(7)3-5(13(8,11)12)10-2-1-9-3/h4-11,19H,1-2H3,(H2,29,30,31);4-8,10H,1-2H3;1-2,4H,(H2,8,11,12)
• InChIKey: HVPWHKVRIPJVRP-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 254.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.93
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?

The IUPAC name of 3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate (CID 158600909) is 3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate.

What is the SMILES notation for 3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?

The canonical SMILES for 3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate is NS(=O)(=O)c1nccnc1C(F)F.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2nccnc2C(F)F)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2OC#N)ccn1.

What is the InChIKey of 3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?

The InChIKey is HVPWHKVRIPJVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3S.C16H12FN3O.C5H5F2N3O2S/c1-11(2)14-9-13(22)10-15(12-4-5-26-16(8-12)25-3)17(14)29-21(31)30-34(32,33)20-18(19(23)24)27-6-7-28-20;1-10(2)13-7-12(17)8-14(16(13)21-9-18)11-4-5-20-15(6-11)19-3;6-4(7)3-5(13(8,11)12)10-2-1-9-3/h4-11,19H,1-2H3,(H2,29,30,31);4-8,10H,1-2H3;1-2,4H,(H2,8,11,12).

What are the key properties of 3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?

3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate has a molecular weight of 980.93 g/mol, XLogP of 9.28, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)pyrazine-2-sulfonamide;1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate is sourced from PubChem (CID 158600909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).