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

C22H16F5N5OS — CID 25118977

IUPAC2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile
SMILESCN1C(=O)C(c2ccc(S(F)(F)(F)(F)F)cc2)(c2cccc(-c3cc(C#N)ccn3)c2)N=C1N
InChIInChI=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)
InChIKeyYUJPTRRASYROQS-UHFFFAOYSA-N
MW493.46 g/mol
LogP5.31
Rot. Bonds4

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 Name2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile
PubChem CID25118977
Molecular FormulaC22H16F5N5OS
Molecular Weight493.46 g/mol
Exact Mass493.10
IUPAC Name2-[3-[2-amino-1-methyl-5-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]pyridine-4-carbonitrile
SMILESCN1C(=O)C(c2ccc(S(F)(F)(F)(F)F)cc2)(c2cccc(-c3cc(C#N)ccn3)c2)N=C1N
InChIInChI=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)
InChIKeyYUJPTRRASYROQS-UHFFFAOYSA-N
XLogP5.31
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).