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

C53H53F2N9O7 — CID 146410388

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-[(4-methoxyphenyl)methyl]amino]ethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 146410388) has the molecular formula C53H53F2N9O7 and a molecular weight of 966.06 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-[(4-methoxyphenyl)methyl]amino]ethyl]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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-[(4-methoxyphenyl)methyl]amino]ethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 146410388
• Molecular Formula: C53H53F2N9O7
• Molecular Weight: 966.06 g/mol
• Exact Mass: 965.40
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-[(4-methoxyphenyl)methyl]amino]ethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: COc1ccc(CN(CCN2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c(NC4CCOCC4)c3)CC2)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C53H53F2N9O7/c1-70-40-7-2-32(3-8-40)31-63(38-5-9-41-43(29-38)53(69)64(52(41)68)47-12-13-48(65)57-51(47)67)21-18-61-16-19-62(20-17-61)39-6-10-42(46(30-39)56-37-14-22-71-23-15-37)50(66)58-49-44-27-33(4-11-45(44)59-60-49)24-34-25-35(54)28-36(55)26-34/h2-11,25-30,37,47,56H,12-24,31H2,1H3,(H,57,65,67)(H2,58,59,60,66)
• InChIKey: HRDYHDVVCKUYSE-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 181.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.06
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-[(4-methoxyphenyl)methyl]amino]ethyl]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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-[(4-methoxyphenyl)methyl]amino]ethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 146410388) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-[(4-methoxyphenyl)methyl]amino]ethyl]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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-[(4-methoxyphenyl)methyl]amino]ethyl]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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-[(4-methoxyphenyl)methyl]amino]ethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is COc1ccc(CN(CCN2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c(NC4CCOCC4)c3)CC2)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

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

The InChIKey is HRDYHDVVCKUYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53F2N9O7/c1-70-40-7-2-32(3-8-40)31-63(38-5-9-41-43(29-38)53(69)64(52(41)68)47-12-13-48(65)57-51(47)67)21-18-61-16-19-62(20-17-61)39-6-10-42(46(30-39)56-37-14-22-71-23-15-37)50(66)58-49-44-27-33(4-11-45(44)59-60-49)24-34-25-35(54)28-36(55)26-34/h2-11,25-30,37,47,56H,12-24,31H2,1H3,(H,57,65,67)(H2,58,59,60,66).

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-[(4-methoxyphenyl)methyl]amino]ethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 966.06 g/mol, XLogP of 6.51, 15 rotatable bonds, 4 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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-[(4-methoxyphenyl)methyl]amino]ethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 146410388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).