[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide

C40H46F2N8O8S2 — CID 159393946

About [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide

[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide (PubChem CID 159393946) has the molecular formula C40H46F2N8O8S2 and a molecular weight of 868.99 g/mol. Its IUPAC name is [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide.

Molecular Properties

• Compound Name: [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide
• PubChem CID: 159393946
• Molecular Formula: C40H46F2N8O8S2
• Molecular Weight: 868.99 g/mol
• Exact Mass: 868.28
• IUPAC Name: [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide
• SMILES: CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1OC#N.COCCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(C#N)c2)cc(F)cc1C(C)C.COCCCS(N)(=O)=O
• InChI: InChI=1S/C20H23FN4O4S.C16H12FN3O.C4H11NO3S/c1-13(2)17-10-15(21)11-18(14-5-6-23-16(9-14)12-22)19(17)24-20(26)25-30(27,28)8-4-7-29-3;1-10(2)14-6-12(17)7-15(16(14)21-9-19)11-3-4-20-13(5-11)8-18;1-8-3-2-4-9(5,6)7/h5-6,9-11,13H,4,7-8H2,1-3H3,(H2,24,25,26);3-7,10H,1-2H3;2-4H2,1H3,(H2,5,6,7)
• InChIKey: LMLZQJXXMRDAAH-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 260.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.99
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide?

The IUPAC name of [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide (CID 159393946) is [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide.

What is the SMILES notation for [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide?

The canonical SMILES for [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide is CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1OC#N.COCCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(C#N)c2)cc(F)cc1C(C)C.COCCCS(N)(=O)=O.

What is the InChIKey of [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide?

The InChIKey is LMLZQJXXMRDAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S.C16H12FN3O.C4H11NO3S/c1-13(2)17-10-15(21)11-18(14-5-6-23-16(9-14)12-22)19(17)24-20(26)25-30(27,28)8-4-7-29-3;1-10(2)14-6-12(17)7-15(16(14)21-9-19)11-3-4-20-13(5-11)8-18;1-8-3-2-4-9(5,6)7/h5-6,9-11,13H,4,7-8H2,1-3H3,(H2,24,25,26);3-7,10H,1-2H3;2-4H2,1H3,(H2,5,6,7).

What are the key properties of [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide?

[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide has a molecular weight of 868.99 g/mol, XLogP of 6.42, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 159393946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).