1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide

C20H16F2N5O2+ — CID 170316287

About 1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide

1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide (PubChem CID 170316287) has the molecular formula C20H16F2N5O2+ and a molecular weight of 396.38 g/mol. Its IUPAC name is 1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide
• PubChem CID: 170316287
• Molecular Formula: C20H16F2N5O2+
• Molecular Weight: 396.38 g/mol
• Exact Mass: 396.13
• IUPAC Name: 1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide
• SMILES: Cc1c(F)cc(-c2noc(C3CC3F)n2)cc1-[n+]1cc(C(N)=O)n2ccccc21
• InChI: InChI=1S/C20H15F2N5O2/c1-10-13(21)6-11(19-24-20(29-25-19)12-8-14(12)22)7-15(10)27-9-16(18(23)28)26-5-3-2-4-17(26)27/h2-7,9,12,14H,8H2,1H3,(H-,23,28)/p+1
• InChIKey: CMJKBQAZQQSIRU-UHFFFAOYSA-O
• XLogP: 2.64
• TPSA: 90.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.38
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide?

The IUPAC name of 1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide (CID 170316287) is 1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide.

What is the SMILES notation for 1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide?

The canonical SMILES for 1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide is Cc1c(F)cc(-c2noc(C3CC3F)n2)cc1-[n+]1cc(C(N)=O)n2ccccc21.

What is the InChIKey of 1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide?

The InChIKey is CMJKBQAZQQSIRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15F2N5O2/c1-10-13(21)6-11(19-24-20(29-25-19)12-8-14(12)22)7-15(10)27-9-16(18(23)28)26-5-3-2-4-17(26)27/h2-7,9,12,14H,8H2,1H3,(H-,23,28)/p+1.

What are the key properties of 1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide?

1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide has a molecular weight of 396.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[5-(2-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 170316287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).