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

C20H18F5N3O2S — CID 155102344

IUPAC5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C20H18F5N3O2S/c1-2-31(29,30)17-8-14(12-3-4-12)9-27-18(17)15-7-13-5-6-28(16(13)10-26-15)11-19(21,22)20(23,24)25/h5-10,12H,2-4,11H2,1H3
InChIKeyYBQOTRHHPRVGLN-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.97
Rot. Bonds6

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

5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine (PubChem CID 155102344) has the molecular formula C20H18F5N3O2S and a molecular weight of 459.44 g/mol. Its IUPAC name is 5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
PubChem CID155102344
Molecular FormulaC20H18F5N3O2S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C20H18F5N3O2S/c1-2-31(29,30)17-8-14(12-3-4-12)9-27-18(17)15-7-13-5-6-28(16(13)10-26-15)11-19(21,22)20(23,24)25/h5-10,12H,2-4,11H2,1H3
InChIKeyYBQOTRHHPRVGLN-UHFFFAOYSA-N
XLogP4.97
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.97
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-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?
The IUPAC name of 5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine (CID 155102344) is 5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine is CCS(=O)(=O)c1cc(C2CC2)cnc1-c1cc2ccn(CC(F)(F)C(F)(F)F)c2cn1.
What is the InChIKey of 5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?
The InChIKey is YBQOTRHHPRVGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O2S/c1-2-31(29,30)17-8-14(12-3-4-12)9-27-18(17)15-7-13-5-6-28(16(13)10-26-15)11-19(21,22)20(23,24)25/h5-10,12H,2-4,11H2,1H3.
What are the key properties of 5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine?
5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine has a molecular weight of 459.44 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 155102344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).