1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine

C24H17F2N3O2S — CID 59811885

IUPAC1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine
SMILESCn1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccc(F)cc4F)cc23)c1
InChIInChI=1S/C24H17F2N3O2S/c1-28-10-9-16(14-28)22-15-29(32(30,31)19-5-3-2-4-6-19)24-21(22)11-17(13-27-24)20-8-7-18(25)12-23(20)26/h2-15H,1H3
InChIKeyJOUWRMOBXZXTEM-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.22
Rot. Bonds4

About 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59811885) has the molecular formula C24H17F2N3O2S and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine
PubChem CID59811885
Molecular FormulaC24H17F2N3O2S
Molecular Weight449.48 g/mol
Exact Mass449.10
IUPAC Name1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine
SMILESCn1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccc(F)cc4F)cc23)c1
InChIInChI=1S/C24H17F2N3O2S/c1-28-10-9-16(14-28)22-15-29(32(30,31)19-5-3-2-4-6-19)24-21(22)11-17(13-27-24)20-8-7-18(25)12-23(20)26/h2-15H,1H3
InChIKeyJOUWRMOBXZXTEM-UHFFFAOYSA-N
XLogP5.22
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine (CID 59811885) is 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine is Cn1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccc(F)cc4F)cc23)c1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is JOUWRMOBXZXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O2S/c1-28-10-9-16(14-28)22-15-29(32(30,31)19-5-3-2-4-6-19)24-21(22)11-17(13-27-24)20-8-7-18(25)12-23(20)26/h2-15H,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 449.48 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59811885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).