5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C42H49FN12O6 — CID 166452610

About 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 166452610) has the molecular formula C42H49FN12O6 and a molecular weight of 836.93 g/mol. Its IUPAC name is 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 166452610
• Molecular Formula: C42H49FN12O6
• Molecular Weight: 836.93 g/mol
• Exact Mass: 836.39
• IUPAC Name: 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(C5CCN(CC6(F)CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)n3)C2)C1=O
• InChI: InChI=1S/C42H49FN12O6/c1-50-19-20-54(41(50)61)29-3-2-15-52(22-29)40-47-36(34(35(44)57)48-49-40)45-27-6-4-25(5-7-27)26-12-16-51(17-13-26)23-42(43)14-18-53(24-42)28-8-9-30-31(21-28)39(60)55(38(30)59)32-10-11-33(56)46-37(32)58/h4-9,21,26,29,32H,2-3,10-20,22-24H2,1H3,(H2,44,57)(H,45,47,49)(H,46,56,58)/t29-,32?,42?/m1/s1
• InChIKey: ZOZWFUXKQROPAU-QZPNVKBASA-N
• XLogP: 2.25
• TPSA: 210.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.93
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 166452610) is 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is CN1CCN([C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(C5CCN(CC6(F)CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)n3)C2)C1=O.

What is the InChIKey of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is ZOZWFUXKQROPAU-QZPNVKBASA-N. The full InChI is InChI=1S/C42H49FN12O6/c1-50-19-20-54(41(50)61)29-3-2-15-52(22-29)40-47-36(34(35(44)57)48-49-40)45-27-6-4-25(5-7-27)26-12-16-51(17-13-26)23-42(43)14-18-53(24-42)28-8-9-30-31(21-28)39(60)55(38(30)59)32-10-11-33(56)46-37(32)58/h4-9,21,26,29,32H,2-3,10-20,22-24H2,1H3,(H2,44,57)(H,45,47,49)(H,46,56,58)/t29-,32?,42?/m1/s1.

What are the key properties of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 836.93 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 166452610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).