2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile

C22H16F5N5OS — CID 25118977

About 2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile

2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 25118977) has the molecular formula C22H16F5N5OS and a molecular weight of 493.46 g/mol. Its IUPAC name is 2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile
• PubChem CID: 25118977
• Molecular Formula: C22H16F5N5OS
• Molecular Weight: 493.46 g/mol
• Exact Mass: 493.10
• IUPAC Name: 2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile
• SMILES: CN1C(=O)C(c2ccc(S(F)(F)(F)(F)F)cc2)(c2cccc(-c3cc(C#N)ccn3)c2)N=C1N
• InChI: InChI=1S/C22H16F5N5OS/c1-32-20(33)22(31-21(32)29,16-5-7-18(8-6-16)34(23,24,25,26)27)17-4-2-3-15(12-17)19-11-14(13-28)9-10-30-19/h2-12H,1H3,(H2,29,31)
• InChIKey: YUJPTRRASYROQS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 95.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile?

The IUPAC name of 2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile (CID 25118977) is 2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile?

The canonical SMILES for 2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile is CN1C(=O)C(c2ccc(S(F)(F)(F)(F)F)cc2)(c2cccc(-c3cc(C#N)ccn3)c2)N=C1N.

What is the InChIKey of 2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile?

The InChIKey is YUJPTRRASYROQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N5OS/c1-32-20(33)22(31-21(32)29,16-5-7-18(8-6-16)34(23,24,25,26)27)17-4-2-3-15(12-17)19-11-14(13-28)9-10-30-19/h2-12H,1H3,(H2,29,31).

What are the key properties of 2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile?

2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile has a molecular weight of 493.46 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 25118977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).