N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

C45H48F2N10O4 — CID 169020879

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 169020879) has the molecular formula C45H48F2N10O4 and a molecular weight of 830.94 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 169020879
• Molecular Formula: C45H48F2N10O4
• Molecular Weight: 830.94 g/mol
• Exact Mass: 830.38
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: O=C1CCC(n2cnc3cc(NCCCN4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Cc8cc(F)cc(F)c8)cc67)c(NC6CCOCC6)c5)CC4)ccc32)C(=O)N1
• InChI: InChI=1S/C45H48F2N10O4/c46-30-21-29(22-31(47)24-30)20-28-2-6-37-36(23-28)43(54-53-37)52-44(59)35-5-4-34(26-38(35)50-32-10-18-61-19-11-32)56-16-14-55(15-17-56)13-1-12-48-33-3-7-40-39(25-33)49-27-57(40)41-8-9-42(58)51-45(41)60/h2-7,21-27,32,41,48,50H,1,8-20H2,(H,51,58,60)(H2,52,53,54,59)
• InChIKey: JZIXOJMSWYZQMG-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 161.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.94
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 169020879) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is O=C1CCC(n2cnc3cc(NCCCN4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Cc8cc(F)cc(F)c8)cc67)c(NC6CCOCC6)c5)CC4)ccc32)C(=O)N1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The InChIKey is JZIXOJMSWYZQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N10O4/c46-30-21-29(22-31(47)24-30)20-28-2-6-37-36(23-28)43(54-53-37)52-44(59)35-5-4-34(26-38(35)50-32-10-18-61-19-11-32)56-16-14-55(15-17-56)13-1-12-48-33-3-7-40-39(25-33)49-27-57(40)41-8-9-42(58)51-45(41)60/h2-7,21-27,32,41,48,50H,1,8-20H2,(H,51,58,60)(H2,52,53,54,59).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 830.94 g/mol, XLogP of 6.23, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 169020879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).