N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide

C17H10F3N5O3 — CID 146323512

About N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide

N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 146323512) has the molecular formula C17H10F3N5O3 and a molecular weight of 389.29 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 146323512
• Molecular Formula: C17H10F3N5O3
• Molecular Weight: 389.29 g/mol
• Exact Mass: 389.07
• IUPAC Name: N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide
• SMILES: O=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1nnc(C#Cc2ccncc2)o1
• InChI: InChI=1S/C17H10F3N5O3/c18-12-7-11(8-25(17(12)27)9-13(19)20)22-15(26)16-24-23-14(28-16)2-1-10-3-5-21-6-4-10/h3-8,13H,9H2,(H,22,26)
• InChIKey: ONEZEAIPLQKRHQ-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 102.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.29
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide (CID 146323512) is N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide is O=C(Nc1cc(F)c(=O)n(CC(F)F)c1)c1nnc(C#Cc2ccncc2)o1.

What is the InChIKey of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is ONEZEAIPLQKRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5O3/c18-12-7-11(8-25(17(12)27)9-13(19)20)22-15(26)16-24-23-14(28-16)2-1-10-3-5-21-6-4-10/h3-8,13H,9H2,(H,22,26).

What are the key properties of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide?

N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 389.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(2-pyridin-4-ylethynyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 146323512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).