3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile

C24H14F3N5O2S — CID 167673307

About 3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile

3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile (PubChem CID 167673307) has the molecular formula C24H14F3N5O2S and a molecular weight of 493.47 g/mol. Its IUPAC name is 3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile
• PubChem CID: 167673307
• Molecular Formula: C24H14F3N5O2S
• Molecular Weight: 493.47 g/mol
• Exact Mass: 493.08
• IUPAC Name: 3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile
• SMILES: N#Cc1cccc(S(=O)(=O)Cc2ccc(F)c(-c3ccc4c(-c5ncc[nH]5)[nH]nc4c3F)c2F)c1
• InChI: InChI=1S/C24H14F3N5O2S/c25-18-7-4-14(12-35(33,34)15-3-1-2-13(10-15)11-28)20(26)19(18)16-5-6-17-22(21(16)27)31-32-23(17)24-29-8-9-30-24/h1-10H,12H2,(H,29,30)(H,31,32)
• InChIKey: ULGUMKWNRDXEPI-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 115.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.47
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile?

The IUPAC name of 3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile (CID 167673307) is 3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile.

What is the SMILES notation for 3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile?

The canonical SMILES for 3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)Cc2ccc(F)c(-c3ccc4c(-c5ncc[nH]5)[nH]nc4c3F)c2F)c1.

What is the InChIKey of 3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile?

The InChIKey is ULGUMKWNRDXEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N5O2S/c25-18-7-4-14(12-35(33,34)15-3-1-2-13(10-15)11-28)20(26)19(18)16-5-6-17-22(21(16)27)31-32-23(17)24-29-8-9-30-24/h1-10H,12H2,(H,29,30)(H,31,32).

What are the key properties of 3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile?

3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile has a molecular weight of 493.47 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]methylsulfonyl]benzonitrile is sourced from PubChem (CID 167673307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).