5-[4-[4-[[1-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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

C40H51FN14O5 — CID 166452576

About 5-[4-[4-[[1-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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 166452576) has the molecular formula C40H51FN14O5 and a molecular weight of 826.94 g/mol. Its IUPAC name is 5-[4-[4-[[1-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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: 166452576
• Molecular Formula: C40H51FN14O5
• Molecular Weight: 826.94 g/mol
• Exact Mass: 826.42
• IUPAC Name: 5-[4-[4-[[1-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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)nc7)CC6)CC5)c(F)c4)n3)C2)C1=O
• InChI: InChI=1S/C40H51FN14O5/c1-50-15-20-55(40(50)60)28-3-2-12-54(24-28)39-47-36(34(35(42)57)48-49-39)44-26-4-8-32(29(41)21-26)53-18-16-51(17-19-53)23-25-10-13-52(14-11-25)27-5-6-30(43-22-27)37(58)45-31-7-9-33(56)46-38(31)59/h4-6,8,21-22,25,28,31H,2-3,7,9-20,23-24H2,1H3,(H2,42,57)(H,45,58)(H,44,47,49)(H,46,56,59)/t28-,31?/m1/s1
• InChIKey: SZLGPUYTTPRJBG-ZZTVPSNHSA-N
• XLogP: 1.16
• TPSA: 218.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.94
LogP ≤ 5	1.16
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-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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 166452576) is 5-[4-[4-[[1-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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)nc7)CC6)CC5)c(F)c4)n3)C2)C1=O.

What is the InChIKey of 5-[4-[4-[[1-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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 SZLGPUYTTPRJBG-ZZTVPSNHSA-N. The full InChI is InChI=1S/C40H51FN14O5/c1-50-15-20-55(40(50)60)28-3-2-12-54(24-28)39-47-36(34(35(42)57)48-49-39)44-26-4-8-32(29(41)21-26)53-18-16-51(17-19-53)23-25-10-13-52(14-11-25)27-5-6-30(43-22-27)37(58)45-31-7-9-33(56)46-38(31)59/h4-6,8,21-22,25,28,31H,2-3,7,9-20,23-24H2,1H3,(H2,42,57)(H,45,58)(H,44,47,49)(H,46,56,59)/t28-,31?/m1/s1.

What are the key properties of 5-[4-[4-[[1-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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 826.94 g/mol, XLogP of 1.16, 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-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-pyridinyl]piperidin-4-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 166452576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).