5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C39H49FN14O5 — CID 166452574

About 5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 166452574) has the molecular formula C39H49FN14O5 and a molecular weight of 812.91 g/mol. Its IUPAC name is 5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 166452574
• Molecular Formula: C39H49FN14O5
• Molecular Weight: 812.91 g/mol
• Exact Mass: 812.40
• IUPAC Name: 5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-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(N5CCN(CC6CCN(c7ccc(C(=O)NC8CCC(=O)NC8=O)cn7)C6)CC5)c(F)c4)n3)C2)C1=O
• InChI: InChI=1S/C39H49FN14O5/c1-49-13-18-54(39(49)59)27-3-2-11-53(23-27)38-46-35(33(34(41)56)47-48-38)43-26-5-7-30(28(40)19-26)51-16-14-50(15-17-51)21-24-10-12-52(22-24)31-8-4-25(20-42-31)36(57)44-29-6-9-32(55)45-37(29)58/h4-5,7-8,19-20,24,27,29H,2-3,6,9-18,21-23H2,1H3,(H2,41,56)(H,44,57)(H,43,46,48)(H,45,55,58)/t24?,27-,29?/m1/s1
• InChIKey: BGFVQOOKPAIJFI-QRXISGLASA-N
• XLogP: 0.77
• TPSA: 218.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.91
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 166452574) is 5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-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-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-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(N5CCN(CC6CCN(c7ccc(C(=O)NC8CCC(=O)NC8=O)cn7)C6)CC5)c(F)c4)n3)C2)C1=O.

What is the InChIKey of 5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is BGFVQOOKPAIJFI-QRXISGLASA-N. The full InChI is InChI=1S/C39H49FN14O5/c1-49-13-18-54(39(49)59)27-3-2-11-53(23-27)38-46-35(33(34(41)56)47-48-38)43-26-5-7-30(28(40)19-26)51-16-14-50(15-17-51)21-24-10-12-52(22-24)31-8-4-25(20-42-31)36(57)44-29-6-9-32(55)45-37(29)58/h4-5,7-8,19-20,24,27,29H,2-3,6,9-18,21-23H2,1H3,(H2,41,56)(H,44,57)(H,43,46,48)(H,45,55,58)/t24?,27-,29?/m1/s1.

What are the key properties of 5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 812.91 g/mol, XLogP of 0.77, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[1-[5-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 166452574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).