1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine

C18H11F2N3O2S — CID 67440373

IUPAC1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(F)nc(F)c2)c2cccnc21
InChIInChI=1S/C18H11F2N3O2S/c19-16-9-12(10-17(20)22-16)15-11-23(18-14(15)7-4-8-21-18)26(24,25)13-5-2-1-3-6-13/h1-11H
InChIKeyPSPLSMHZKBCKOI-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.61
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine (PubChem CID 67440373) has the molecular formula C18H11F2N3O2S and a molecular weight of 371.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine
PubChem CID67440373
Molecular FormulaC18H11F2N3O2S
Molecular Weight371.37 g/mol
Exact Mass371.05
IUPAC Name1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(F)nc(F)c2)c2cccnc21
InChIInChI=1S/C18H11F2N3O2S/c19-16-9-12(10-17(20)22-16)15-11-23(18-14(15)7-4-8-21-18)26(24,25)13-5-2-1-3-6-13/h1-11H
InChIKeyPSPLSMHZKBCKOI-UHFFFAOYSA-N
XLogP3.61
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine (CID 67440373) is 1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cc(F)nc(F)c2)c2cccnc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine?
The InChIKey is PSPLSMHZKBCKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O2S/c19-16-9-12(10-17(20)22-16)15-11-23(18-14(15)7-4-8-21-18)26(24,25)13-5-2-1-3-6-13/h1-11H.
What are the key properties of 1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine has a molecular weight of 371.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(2,6-difluoro-4-pyridinyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67440373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).