2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

C41H35F2N9O7 — CID 159124092

About 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 159124092) has the molecular formula C41H35F2N9O7 and a molecular weight of 803.78 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• PubChem CID: 159124092
• Molecular Formula: C41H35F2N9O7
• Molecular Weight: 803.78 g/mol
• Exact Mass: 803.26
• IUPAC Name: 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• SMILES: Cc1nc(-c2cccc(C(=O)O)c2)no1.Cc1nc(-c2cncc(C(=O)NCCc3coc(-c4cccc(F)c4)n3)c2)no1.NCCc1coc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C20H16FN5O3.C11H11FN2O.C10H8N2O3/c1-12-24-18(26-29-12)14-7-15(10-22-9-14)19(27)23-6-5-17-11-28-20(25-17)13-3-2-4-16(21)8-13;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-4,7-11H,5-6H2,1H3,(H,23,27);1-4,7H,5-6,13H2;2-5H,1H3,(H,13,14)
• InChIKey: KGBJRSMFRFZFFZ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 235.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.78
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The IUPAC name of 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 159124092) is 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The canonical SMILES for 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is Cc1nc(-c2cccc(C(=O)O)c2)no1.Cc1nc(-c2cncc(C(=O)NCCc3coc(-c4cccc(F)c4)n3)c2)no1.NCCc1coc(-c2ccc(F)cc2)n1.

What is the InChIKey of 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The InChIKey is KGBJRSMFRFZFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3.C11H11FN2O.C10H8N2O3/c1-12-24-18(26-29-12)14-7-15(10-22-9-14)19(27)23-6-5-17-11-28-20(25-17)13-3-2-4-16(21)8-13;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-4,7-11H,5-6H2,1H3,(H,23,27);1-4,7H,5-6,13H2;2-5H,1H3,(H,13,14).

What are the key properties of 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 803.78 g/mol, XLogP of 6.93, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 159124092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).