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

C41H50F3N13O5 — CID 166452714

About 5-[4-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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 166452714) has the molecular formula C41H50F3N13O5 and a molecular weight of 861.93 g/mol. Its IUPAC name is 5-[4-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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: 166452714
• Molecular Formula: C41H50F3N13O5
• Molecular Weight: 861.93 g/mol
• Exact Mass: 861.40
• IUPAC Name: 5-[4-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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)c(F)c7F)CC6)CC5)c(F)c4)n3)C2)C1=O
• InChI: InChI=1S/C41H50F3N13O5/c1-52-15-20-57(41(52)62)26-3-2-12-56(23-26)40-49-37(35(36(45)59)50-51-40)46-25-4-7-30(28(42)21-25)55-18-16-53(17-19-55)22-24-10-13-54(14-11-24)31-8-5-27(33(43)34(31)44)38(60)47-29-6-9-32(58)48-39(29)61/h4-5,7-8,21,24,26,29H,2-3,6,9-20,22-23H2,1H3,(H2,45,59)(H,47,60)(H,46,49,51)(H,48,58,61)/t26-,29?/m1/s1
• InChIKey: NIHYQMFBFOYNOJ-QZWVJJBASA-N
• XLogP: 2.04
• TPSA: 205.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.93
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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 166452714) is 5-[4-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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)c(F)c7F)CC6)CC5)c(F)c4)n3)C2)C1=O.

What is the InChIKey of 5-[4-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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 NIHYQMFBFOYNOJ-QZWVJJBASA-N. The full InChI is InChI=1S/C41H50F3N13O5/c1-52-15-20-57(41(52)62)26-3-2-12-56(23-26)40-49-37(35(36(45)59)50-51-40)46-25-4-7-30(28(42)21-25)55-18-16-53(17-19-55)22-24-10-13-54(14-11-24)31-8-5-27(33(43)34(31)44)38(60)47-29-6-9-32(58)48-39(29)61/h4-5,7-8,21,24,26,29H,2-3,6,9-20,22-23H2,1H3,(H2,45,59)(H,47,60)(H,46,49,51)(H,48,58,61)/t26-,29?/m1/s1.

What are the key properties of 5-[4-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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 861.93 g/mol, XLogP of 2.04, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2,3-difluorophenyl]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 166452714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).