2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole

C17H11F3N4SSe — CID 178144589

IUPAC2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole
SMILESFc1cc(SCc2ccccc2)cc2c(-c3nnc(C(F)F)[se]3)cnn12
InChIInChI=1S/C17H11F3N4SSe/c18-14-7-11(25-9-10-4-2-1-3-5-10)6-13-12(8-21-24(13)14)16-22-23-17(26-16)15(19)20/h1-8,15H,9H2
InChIKeyCNXCFNBHNAHSTI-UHFFFAOYSA-N
MW439.32 g/mol
LogP4.22
Rot. Bonds5

About 2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole

2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole (PubChem CID 178144589) has the molecular formula C17H11F3N4SSe and a molecular weight of 439.32 g/mol. Its IUPAC name is 2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole.

Molecular Properties

Compound Name2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole
PubChem CID178144589
Molecular FormulaC17H11F3N4SSe
Molecular Weight439.32 g/mol
Exact Mass439.98
IUPAC Name2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole
SMILESFc1cc(SCc2ccccc2)cc2c(-c3nnc(C(F)F)[se]3)cnn12
InChIInChI=1S/C17H11F3N4SSe/c18-14-7-11(25-9-10-4-2-1-3-5-10)6-13-12(8-21-24(13)14)16-22-23-17(26-16)15(19)20/h1-8,15H,9H2
InChIKeyCNXCFNBHNAHSTI-UHFFFAOYSA-N
XLogP4.22
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole?
The IUPAC name of 2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole (CID 178144589) is 2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole.
What is the SMILES notation for 2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole?
The canonical SMILES for 2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole is Fc1cc(SCc2ccccc2)cc2c(-c3nnc(C(F)F)[se]3)cnn12.
What is the InChIKey of 2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole?
The InChIKey is CNXCFNBHNAHSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4SSe/c18-14-7-11(25-9-10-4-2-1-3-5-10)6-13-12(8-21-24(13)14)16-22-23-17(26-16)15(19)20/h1-8,15H,9H2.
What are the key properties of 2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole?
2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole has a molecular weight of 439.32 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfanyl-7-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-(difluoromethyl)-1,3,4-selenadiazole is sourced from PubChem (CID 178144589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).