5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine

C17H14F5N3O2S — CID 155102053

IUPAC5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
SMILESCCS(=O)(=O)c1cccnc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C17H14F5N3O2S/c1-2-28(26,27)14-4-3-6-23-15(14)12-8-11-5-7-25(13(11)9-24-12)10-16(18,19)17(20,21)22/h3-9H,2,10H2,1H3
InChIKeyKGXSCBNQPRIMBS-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.09
Rot. Bonds5

About 5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine

5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine (PubChem CID 155102053) has the molecular formula C17H14F5N3O2S and a molecular weight of 419.38 g/mol. Its IUPAC name is 5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
PubChem CID155102053
Molecular FormulaC17H14F5N3O2S
Molecular Weight419.38 g/mol
Exact Mass419.07
IUPAC Name5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
SMILESCCS(=O)(=O)c1cccnc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C17H14F5N3O2S/c1-2-28(26,27)14-4-3-6-23-15(14)12-8-11-5-7-25(13(11)9-24-12)10-16(18,19)17(20,21)22/h3-9H,2,10H2,1H3
InChIKeyKGXSCBNQPRIMBS-UHFFFAOYSA-N
XLogP4.09
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?
The IUPAC name of 5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine (CID 155102053) is 5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine is CCS(=O)(=O)c1cccnc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1.
What is the InChIKey of 5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?
The InChIKey is KGXSCBNQPRIMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O2S/c1-2-28(26,27)14-4-3-6-23-15(14)12-8-11-5-7-25(13(11)9-24-12)10-16(18,19)17(20,21)22/h3-9H,2,10H2,1H3.
What are the key properties of 5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?
5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine has a molecular weight of 419.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 155102053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).