5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C41H40FN9O5 — CID 166117035

About 5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166117035) has the molecular formula C41H40FN9O5 and a molecular weight of 757.83 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166117035
• Molecular Formula: C41H40FN9O5
• Molecular Weight: 757.83 g/mol
• Exact Mass: 757.31
• IUPAC Name: 5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: CC1c2cc(OC3CCC(=O)NC3=O)ccc2CCN1Cc1ccc(-c2cc3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ncnn3c2)nc1
• InChI: InChI=1S/C41H40FN9O5/c1-23-30-17-29(55-34-11-12-35(52)47-38(34)53)9-8-25(30)13-14-50(23)20-24-5-10-32(43-18-24)28-16-33-36(45-22-46-51(33)21-28)26-6-7-27(31(42)15-26)19-44-39(54)37-48-40(56-49-37)41(2,3)4/h5-10,15-18,21-23,34H,11-14,19-20H2,1-4H3,(H,44,54)(H,47,52,53)
• InChIKey: JNHICHCKUJWXGC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 169.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.83
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166117035) is 5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is CC1c2cc(OC3CCC(=O)NC3=O)ccc2CCN1Cc1ccc(-c2cc3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ncnn3c2)nc1.

What is the InChIKey of 5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is JNHICHCKUJWXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40FN9O5/c1-23-30-17-29(55-34-11-12-35(52)47-38(34)53)9-8-25(30)13-14-50(23)20-24-5-10-32(43-18-24)28-16-33-36(45-22-46-51(33)21-28)26-6-7-27(31(42)15-26)19-44-39(54)37-48-40(56-49-37)41(2,3)4/h5-10,15-18,21-23,34H,11-14,19-20H2,1-4H3,(H,44,54)(H,47,52,53).

What are the key properties of 5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 757.83 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166117035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).