[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide

C48H54F2N8O10S2 — CID 158283694

About [4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide

[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide (PubChem CID 158283694) has the molecular formula C48H54F2N8O10S2 and a molecular weight of 1005.14 g/mol. Its IUPAC name is [4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: [4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide
• PubChem CID: 158283694
• Molecular Formula: C48H54F2N8O10S2
• Molecular Weight: 1005.14 g/mol
• Exact Mass: 1004.34
• IUPAC Name: [4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide
• SMILES: CC(C)n1cc(S(N)(=O)=O)ccc1=O.COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2ccc(=O)n(C(C)C)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2OC#N)ccn1
• InChI: InChI=1S/C24H27FN4O5S.C16H15FN2O2.C8H12N2O3S/c1-14(2)19-11-17(25)12-20(16-8-9-26-21(10-16)34-5)23(19)27-24(31)28-35(32,33)18-6-7-22(30)29(13-18)15(3)4;1-10(2)13-7-12(17)8-14(16(13)21-9-18)11-4-5-19-15(6-11)20-3;1-6(2)10-5-7(14(9,12)13)3-4-8(10)11/h6-15H,1-5H3,(H2,27,28,31);4-8,10H,1-3H3;3-6H,1-2H3,(H2,9,12,13)
• InChIKey: GKMXTQGDDJUHLT-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 256.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.14
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide?

The IUPAC name of [4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide (CID 158283694) is [4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide.

What is the SMILES notation for [4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide?

The canonical SMILES for [4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide is CC(C)n1cc(S(N)(=O)=O)ccc1=O.COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2ccc(=O)n(C(C)C)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2OC#N)ccn1.

What is the InChIKey of [4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide?

The InChIKey is GKMXTQGDDJUHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5S.C16H15FN2O2.C8H12N2O3S/c1-14(2)19-11-17(25)12-20(16-8-9-26-21(10-16)34-5)23(19)27-24(31)28-35(32,33)18-6-7-22(30)29(13-18)15(3)4;1-10(2)13-7-12(17)8-14(16(13)21-9-18)11-4-5-19-15(6-11)20-3;1-6(2)10-5-7(14(9,12)13)3-4-8(10)11/h6-15H,1-5H3,(H2,27,28,31);4-8,10H,1-3H3;3-6H,1-2H3,(H2,9,12,13).

What are the key properties of [4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide?

[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide has a molecular weight of 1005.14 g/mol, XLogP of 8.23, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;6-oxo-1-propan-2-ylpyridine-3-sulfonamide is sourced from PubChem (CID 158283694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).