3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one

C23H21F3N8O3 — CID 155520004

About 3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 155520004) has the molecular formula C23H21F3N8O3 and a molecular weight of 514.47 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one
• PubChem CID: 155520004
• Molecular Formula: C23H21F3N8O3
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.17
• IUPAC Name: 3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1noc(-c2ccc3nc(Nc4cc(C(=O)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
• InChI: InChI=1S/C23H21F3N8O3/c1-13-28-20(37-32-13)14-2-3-16-17(10-14)30-22(29-16)31-18-11-15(4-5-27-18)21(36)34-8-6-33(7-9-34)19(35)12-23(24,25)26/h2-5,10-11H,6-9,12H2,1H3,(H2,27,29,30,31)
• InChIKey: GVIREMXPPOOMKA-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 133.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one (CID 155520004) is 3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one is Cc1noc(-c2ccc3nc(Nc4cc(C(=O)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1.

What is the InChIKey of 3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one?

The InChIKey is GVIREMXPPOOMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O3/c1-13-28-20(37-32-13)14-2-3-16-17(10-14)30-22(29-16)31-18-11-15(4-5-27-18)21(36)34-8-6-33(7-9-34)19(35)12-23(24,25)26/h2-5,10-11H,6-9,12H2,1H3,(H2,27,29,30,31).

What are the key properties of 3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one?

3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 514.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]pyridine-4-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 155520004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).