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

C45H46F2N8O5 — CID 169020845

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 169020845) has the molecular formula C45H46F2N8O5 and a molecular weight of 816.91 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 169020845
• Molecular Formula: C45H46F2N8O5
• Molecular Weight: 816.91 g/mol
• Exact Mass: 816.36
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: O=C1CCC(n2ccc3cc(OCCN4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Cc8cc(F)cc(F)c8)cc67)c(NC6CCOCC6)c5)CC4)ccc32)C(=O)N1
• InChI: InChI=1S/C45H46F2N8O5/c46-31-22-29(23-32(47)26-31)21-28-1-5-38-37(24-28)43(52-51-38)50-44(57)36-4-2-34(27-39(36)48-33-10-18-59-19-11-33)54-15-13-53(14-16-54)17-20-60-35-3-6-40-30(25-35)9-12-55(40)41-7-8-42(56)49-45(41)58/h1-6,9,12,22-27,33,41,48H,7-8,10-11,13-21H2,(H,49,56,58)(H2,50,51,52,57)
• InChIKey: IJZMPNKBPPSDBK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 145.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.91
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 169020845) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]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-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is O=C1CCC(n2ccc3cc(OCCN4CCN(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-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The InChIKey is IJZMPNKBPPSDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F2N8O5/c46-31-22-29(23-32(47)26-31)21-28-1-5-38-37(24-28)43(52-51-38)50-44(57)36-4-2-34(27-39(36)48-33-10-18-59-19-11-33)54-15-13-53(14-16-54)17-20-60-35-3-6-40-30(25-35)9-12-55(40)41-7-8-42(56)49-45(41)58/h1-6,9,12,22-27,33,41,48H,7-8,10-11,13-21H2,(H,49,56,58)(H2,50,51,52,57).

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 816.91 g/mol, XLogP of 6.41, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 169020845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).