4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine

C29H21FN4OS — CID 71450103

IUPAC4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIInChI=1S/C29H21FN4OS/c1-36(35)22-13-9-20(10-14-22)28-33-26(19-7-11-21(30)12-8-19)27(34-28)23-15-16-31-29-24(23)17-25(32-29)18-5-3-2-4-6-18/h2-17H,1H3,(H,31,32)(H,33,34)
InChIKeyWHDBIDNTUDFXDZ-UHFFFAOYSA-N
MW492.58 g/mol
LogP6.83
Rot. Bonds5

About 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine

4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 71450103) has the molecular formula C29H21FN4OS and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID71450103
Molecular FormulaC29H21FN4OS
Molecular Weight492.58 g/mol
Exact Mass492.14
IUPAC Name4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIInChI=1S/C29H21FN4OS/c1-36(35)22-13-9-20(10-14-22)28-33-26(19-7-11-21(30)12-8-19)27(34-28)23-15-16-31-29-24(23)17-25(32-29)18-5-3-2-4-6-18/h2-17H,1H3,(H,31,32)(H,33,34)
InChIKeyWHDBIDNTUDFXDZ-UHFFFAOYSA-N
XLogP6.83
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine (CID 71450103) is 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine is CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WHDBIDNTUDFXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4OS/c1-36(35)22-13-9-20(10-14-22)28-33-26(19-7-11-21(30)12-8-19)27(34-28)23-15-16-31-29-24(23)17-25(32-29)18-5-3-2-4-6-18/h2-17H,1H3,(H,31,32)(H,33,34).
What are the key properties of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine?
4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 492.58 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71450103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).