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

C46H48F2N8O5 — CID 169020787

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)indol-4-yl]oxypropyl]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)indol-4-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 169020787) has the molecular formula C46H48F2N8O5 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)indol-4-yl]oxypropyl]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)indol-4-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 169020787
• Molecular Formula: C46H48F2N8O5
• Molecular Weight: 830.94 g/mol
• Exact Mass: 830.37
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)indol-4-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: O=C1CCC(n2ccc3c(OCCCN4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Cc8cc(F)cc(F)c8)cc67)c(NC6CCOCC6)c5)CC4)cccc32)C(=O)N1
• InChI: InChI=1S/C46H48F2N8O5/c47-31-24-30(25-32(48)27-31)23-29-5-8-38-37(26-29)44(53-52-38)51-45(58)35-7-6-34(28-39(35)49-33-12-21-60-22-13-33)55-18-16-54(17-19-55)14-2-20-61-42-4-1-3-40-36(42)11-15-56(40)41-9-10-43(57)50-46(41)59/h1,3-8,11,15,24-28,33,41,49H,2,9-10,12-14,16-23H2,(H,50,57,59)(H2,51,52,53,58)
• InChIKey: BIVTXNHRFOZCOV-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 145.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.94
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)indol-4-yl]oxypropyl]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)indol-4-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 169020787) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)indol-4-yl]oxypropyl]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)indol-4-yl]oxypropyl]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)indol-4-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is O=C1CCC(n2ccc3c(OCCCN4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Cc8cc(F)cc(F)c8)cc67)c(NC6CCOCC6)c5)CC4)cccc32)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)indol-4-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The InChIKey is BIVTXNHRFOZCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48F2N8O5/c47-31-24-30(25-32(48)27-31)23-29-5-8-38-37(26-29)44(53-52-38)51-45(58)35-7-6-34(28-39(35)49-33-12-21-60-22-13-33)55-18-16-54(17-19-55)14-2-20-61-42-4-1-3-40-36(42)11-15-56(40)41-9-10-43(57)50-46(41)59/h1,3-8,11,15,24-28,33,41,49H,2,9-10,12-14,16-23H2,(H,50,57,59)(H2,51,52,53,58).

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)indol-4-yl]oxypropyl]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)indol-4-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 830.94 g/mol, XLogP of 6.80, 13 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-[3-[1-(2,6-dioxopiperidin-3-yl)indol-4-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 169020787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).