3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

C25H20Cl2FN5O4S — CID 25131391

About 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (PubChem CID 25131391) has the molecular formula C25H20Cl2FN5O4S and a molecular weight of 576.44 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
• PubChem CID: 25131391
• Molecular Formula: C25H20Cl2FN5O4S
• Molecular Weight: 576.44 g/mol
• Exact Mass: 575.06
• IUPAC Name: 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
• SMILES: Cc1cnc(NCCS(C)(=O)=O)cc1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1
• InChI: InChI=1S/C25H20Cl2FN5O4S/c1-14-13-31-21(30-5-6-38(2,34)35)11-19(14)25-33-32-22(37-25)9-16-3-4-20(27)24(23(16)28)36-18-8-15(12-29)7-17(26)10-18/h3-4,7-8,10-11,13H,5-6,9H2,1-2H3,(H,30,31)
• InChIKey: DZZMGJAGRWQAFS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 131.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.44
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

The IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (CID 25131391) is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

What is the SMILES notation for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

The canonical SMILES for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is Cc1cnc(NCCS(C)(=O)=O)cc1-c1nnc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)o1.

What is the InChIKey of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

The InChIKey is DZZMGJAGRWQAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN5O4S/c1-14-13-31-21(30-5-6-38(2,34)35)11-19(14)25-33-32-22(37-25)9-16-3-4-20(27)24(23(16)28)36-18-8-15(12-29)7-17(26)10-18/h3-4,7-8,10-11,13H,5-6,9H2,1-2H3,(H,30,31).

What are the key properties of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?

3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile has a molecular weight of 576.44 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 25131391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).