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

C29H21FN4O2S — CID 71453733

IUPAC4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIInChI=1S/C29H21FN4O2S/c1-37(35,36)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)
InChIKeySVHGEDVSMMGBNW-UHFFFAOYSA-N
MW508.58 g/mol
LogP6.50
Rot. Bonds5

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

4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 71453733) has the molecular formula C29H21FN4O2S and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID71453733
Molecular FormulaC29H21FN4O2S
Molecular Weight508.58 g/mol
Exact Mass508.14
IUPAC Name4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIInChI=1S/C29H21FN4O2S/c1-37(35,36)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)
InChIKeySVHGEDVSMMGBNW-UHFFFAOYSA-N
XLogP6.50
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine (CID 71453733) is 4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine is CS(=O)(=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-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SVHGEDVSMMGBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4O2S/c1-37(35,36)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-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine?
4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 508.58 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71453733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).