2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one

C25H27F3N6O3 — CID 58081561

About 2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one

2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 58081561) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 58081561
• Molecular Formula: C25H27F3N6O3
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CCCCCn1c(NCC(=O)CCc2nc(Cc3ccccc3)no2)nc(=O)c2c1N=C(C(F)(F)F)C2
• InChI: InChI=1S/C25H27F3N6O3/c1-2-3-7-12-34-22-18(14-19(30-22)25(26,27)28)23(36)32-24(34)29-15-17(35)10-11-21-31-20(33-37-21)13-16-8-5-4-6-9-16/h4-6,8-9H,2-3,7,10-15H2,1H3,(H,29,32,36)
• InChIKey: ZZXDZXYMHAOGSV-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 115.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one (CID 58081561) is 2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one is CCCCCn1c(NCC(=O)CCc2nc(Cc3ccccc3)no2)nc(=O)c2c1N=C(C(F)(F)F)C2.

What is the InChIKey of 2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is ZZXDZXYMHAOGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-2-3-7-12-34-22-18(14-19(30-22)25(26,27)28)23(36)32-24(34)29-15-17(35)10-11-21-31-20(33-37-21)13-16-8-5-4-6-9-16/h4-6,8-9H,2-3,7,10-15H2,1H3,(H,29,32,36).

What are the key properties of 2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one?

2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 516.52 g/mol, XLogP of 4.21, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-oxobutyl]amino]-1-pentyl-6-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58081561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).