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]benzamide

C48H44F2N8O6 — CID 167435672

IUPACN-[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]benzamide
SMILESCOc1ccc(CN(CCN2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)cc3)CC2)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C48H44F2N8O6/c1-64-37-10-2-29(3-11-37)28-57(36-9-12-38-39(27-36)48(63)58(47(38)62)42-14-15-43(59)51-46(42)61)21-18-55-16-19-56(20-17-55)35-7-5-32(6-8-35)45(60)52-44-40-25-30(4-13-41(40)53-54-44)22-31-23-33(49)26-34(50)24-31/h2-13,23-27,42H,14-22,28H2,1H3,(H,51,59,61)(H2,52,53,54,60)
InChIKeyXVSVBOPWHAMESM-UHFFFAOYSA-N
MW866.93 g/mol
LogP5.92
Rot. Bonds13

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]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]benzamide (PubChem CID 167435672) has the molecular formula C48H44F2N8O6 and a molecular weight of 866.93 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]benzamide.

Molecular Properties

Compound NameN-[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]benzamide
PubChem CID167435672
Molecular FormulaC48H44F2N8O6
Molecular Weight866.93 g/mol
Exact Mass866.34
IUPAC NameN-[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]benzamide
SMILESCOc1ccc(CN(CCN2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)cc3)CC2)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C48H44F2N8O6/c1-64-37-10-2-29(3-11-37)28-57(36-9-12-38-39(27-36)48(63)58(47(38)62)42-14-15-43(59)51-46(42)61)21-18-55-16-19-56(20-17-55)35-7-5-32(6-8-35)45(60)52-44-40-25-30(4-13-41(40)53-54-44)22-31-23-33(49)26-34(50)24-31/h2-13,23-27,42H,14-22,28H2,1H3,(H,51,59,61)(H2,52,53,54,60)
InChIKeyXVSVBOPWHAMESM-UHFFFAOYSA-N
XLogP5.92
TPSA160.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.93
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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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]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]benzamide (CID 167435672) 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]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]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]benzamide is COc1ccc(CN(CCN2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)cc3)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]benzamide?
The InChIKey is XVSVBOPWHAMESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44F2N8O6/c1-64-37-10-2-29(3-11-37)28-57(36-9-12-38-39(27-36)48(63)58(47(38)62)42-14-15-43(59)51-46(42)61)21-18-55-16-19-56(20-17-55)35-7-5-32(6-8-35)45(60)52-44-40-25-30(4-13-41(40)53-54-44)22-31-23-33(49)26-34(50)24-31/h2-13,23-27,42H,14-22,28H2,1H3,(H,51,59,61)(H2,52,53,54,60).
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]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]benzamide has a molecular weight of 866.93 g/mol, XLogP of 5.92, 13 rotatable bonds, 3 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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-[(4-methoxyphenyl)methyl]amino]ethyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 167435672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).