1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole

C44H36F2N12O3 — CID 157356910

About 1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole

1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole (PubChem CID 157356910) has the molecular formula C44H36F2N12O3 and a molecular weight of 818.85 g/mol. Its IUPAC name is 1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole.

Molecular Properties

• Compound Name: 1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole
• PubChem CID: 157356910
• Molecular Formula: C44H36F2N12O3
• Molecular Weight: 818.85 g/mol
• Exact Mass: 818.30
• IUPAC Name: 1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole
• SMILES: CC(=O)N1CCC(c2nnc3ccc(-c4c(-c5ccc(F)cc5)nc5occn45)cn23)C1.Fc1ccc(-c2nc3occn3c2-c2ccc3nnc(C4CCNC4)n3c2)cc1
• InChI: InChI=1S/C23H19FN6O2.C21H17FN6O/c1-14(31)28-9-8-17(12-28)22-27-26-19-7-4-16(13-30(19)22)21-20(15-2-5-18(24)6-3-15)25-23-29(21)10-11-32-23;22-16-4-1-13(2-5-16)18-19(27-9-10-29-21(27)24-18)15-3-6-17-25-26-20(28(17)12-15)14-7-8-23-11-14/h2-7,10-11,13,17H,8-9,12H2,1H3;1-6,9-10,12,14,23H,7-8,11H2
• InChIKey: BIERIXNTSAJOIO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 153.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.85
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole?

The IUPAC name of 1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole (CID 157356910) is 1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole.

What is the SMILES notation for 1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole?

The canonical SMILES for 1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole is CC(=O)N1CCC(c2nnc3ccc(-c4c(-c5ccc(F)cc5)nc5occn45)cn23)C1.Fc1ccc(-c2nc3occn3c2-c2ccc3nnc(C4CCNC4)n3c2)cc1.

What is the InChIKey of 1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole?

The InChIKey is BIERIXNTSAJOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2.C21H17FN6O/c1-14(31)28-9-8-17(12-28)22-27-26-19-7-4-16(13-30(19)22)21-20(15-2-5-18(24)6-3-15)25-23-29(21)10-11-32-23;22-16-4-1-13(2-5-16)18-19(27-9-10-29-21(27)24-18)15-3-6-17-25-26-20(28(17)12-15)14-7-8-23-11-14/h2-7,10-11,13,17H,8-9,12H2,1H3;1-6,9-10,12,14,23H,7-8,11H2.

What are the key properties of 1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole?

1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole has a molecular weight of 818.85 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone;6-(4-fluorophenyl)-5-(3-pyrrolidin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 157356910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).