5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile

C24H15F3N6O3S — CID 167681871

About 5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile

5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile (PubChem CID 167681871) has the molecular formula C24H15F3N6O3S and a molecular weight of 524.48 g/mol. Its IUPAC name is 5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile
• PubChem CID: 167681871
• Molecular Formula: C24H15F3N6O3S
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.09
• IUPAC Name: 5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile
• SMILES: COc1ncc(C#N)cc1S(=O)(=O)Cc1cc(F)cc(-c2ccc3c(-c4ncc[nH]4)[nH]nc3c2F)c1F
• InChI: InChI=1S/C24H15F3N6O3S/c1-36-24-18(6-12(9-28)10-31-24)37(34,35)11-13-7-14(25)8-17(19(13)26)15-2-3-16-21(20(15)27)32-33-22(16)23-29-4-5-30-23/h2-8,10H,11H2,1H3,(H,29,30)(H,32,33)
• InChIKey: VQUAQWSACSMJFW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 137.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile?

The IUPAC name of 5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile (CID 167681871) is 5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile.

What is the SMILES notation for 5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile?

The canonical SMILES for 5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile is COc1ncc(C#N)cc1S(=O)(=O)Cc1cc(F)cc(-c2ccc3c(-c4ncc[nH]4)[nH]nc3c2F)c1F.

What is the InChIKey of 5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile?

The InChIKey is VQUAQWSACSMJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N6O3S/c1-36-24-18(6-12(9-28)10-31-24)37(34,35)11-13-7-14(25)8-17(19(13)26)15-2-3-16-21(20(15)27)32-33-22(16)23-29-4-5-30-23/h2-8,10H,11H2,1H3,(H,29,30)(H,32,33).

What are the key properties of 5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile?

5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile has a molecular weight of 524.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,5-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]-6-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 167681871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).