N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

C53H60F2N10O7 — CID 146411024

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 146411024) has the molecular formula C53H60F2N10O7 and a molecular weight of 987.12 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 146411024
• Molecular Formula: C53H60F2N10O7
• Molecular Weight: 987.12 g/mol
• Exact Mass: 986.46
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: O=C(CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1)NCCCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C53H60F2N10O7/c54-35-27-34(28-36(55)30-35)26-33-10-13-42-41(29-33)49(62-61-42)60-50(68)39-12-11-38(31-44(39)58-37-16-24-72-25-17-37)64-22-20-63(21-23-64)32-47(67)57-19-6-4-2-1-3-5-18-56-43-9-7-8-40-48(43)53(71)65(52(40)70)45-14-15-46(66)59-51(45)69/h7-13,27-31,37,45,56,58H,1-6,14-26,32H2,(H,57,67)(H,59,66,69)(H2,60,61,62,68)
• InChIKey: NSJRLBOKAHUVOS-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 210.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	987.12
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 146411024) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is O=C(CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1)NCCCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The InChIKey is NSJRLBOKAHUVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60F2N10O7/c54-35-27-34(28-36(55)30-35)26-33-10-13-42-41(29-33)49(62-61-42)60-50(68)39-12-11-38(31-44(39)58-37-16-24-72-25-17-37)64-22-20-63(21-23-64)32-47(67)57-19-6-4-2-1-3-5-18-56-43-9-7-8-40-48(43)53(71)65(52(40)70)45-14-15-46(66)59-51(45)69/h7-13,27-31,37,45,56,58H,1-6,14-26,32H2,(H,57,67)(H,59,66,69)(H2,60,61,62,68).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 987.12 g/mol, XLogP of 6.37, 20 rotatable bonds, 6 hydrogen bond donors, and 12 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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 146411024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).