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

C51H58F2N10O7 — CID 162486113

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

N-[5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-indazol-3-yl]-4-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 162486113) has the molecular formula C51H58F2N10O7 and a molecular weight of 961.08 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-indazol-3-yl]-4-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-indazol-3-yl]-4-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 162486113
• Molecular Formula: C51H58F2N10O7
• Molecular Weight: 961.08 g/mol
• Exact Mass: 960.45
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-indazol-3-yl]-4-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: O=C(CN1CCN(c2ccc(C(=O)NC3NNc4ccc(Cc5cc(F)cc(F)c5)cc43)c(NC3CCOCC3)c2)CC1)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C51H58F2N10O7/c52-33-25-32(26-34(53)28-33)24-31-8-11-40-39(27-31)47(60-59-40)58-48(66)37-10-9-36(29-42(37)56-35-14-22-70-23-15-35)62-20-18-61(19-21-62)30-45(65)55-17-4-2-1-3-16-54-41-7-5-6-38-46(41)51(69)63(50(38)68)43-12-13-44(64)57-49(43)67/h5-11,25-29,35,43,47,54,56,59-60H,1-4,12-24,30H2,(H,55,65)(H,58,66)(H,57,64,67)
• InChIKey: XOYPESXYGUZFAR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 205.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.08
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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]-2,3-dihydro-1H-indazol-3-yl]-4-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-indazol-3-yl]-4-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 162486113) is N-[5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-indazol-3-yl]-4-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

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

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-indazol-3-yl]-4-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is O=C(CN1CCN(c2ccc(C(=O)NC3NNc4ccc(Cc5cc(F)cc(F)c5)cc43)c(NC3CCOCC3)c2)CC1)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

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

The InChIKey is XOYPESXYGUZFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58F2N10O7/c52-33-25-32(26-34(53)28-33)24-31-8-11-40-39(27-31)47(60-59-40)58-48(66)37-10-9-36(29-42(37)56-35-14-22-70-23-15-35)62-20-18-61(19-21-62)30-45(65)55-17-4-2-1-3-16-54-41-7-5-6-38-46(41)51(69)63(50(38)68)43-12-13-44(64)57-49(43)67/h5-11,25-29,35,43,47,54,56,59-60H,1-4,12-24,30H2,(H,55,65)(H,58,66)(H,57,64,67).

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

N-[5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-indazol-3-yl]-4-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 961.08 g/mol, XLogP of 4.82, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-indazol-3-yl]-4-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 162486113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).