N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[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 162470365

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[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
SMILESCOc1ccc(CN(CCN2CCN(c3cccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c3NC3CCOCC3)CC2)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C53H53F2N9O7/c1-70-39-9-5-32(6-10-39)31-63(38-8-11-40-42(30-38)53(69)64(52(40)68)46-13-14-47(65)57-51(46)67)22-19-61-17-20-62(21-18-61)45-4-2-3-41(48(45)56-37-15-23-71-24-16-37)50(66)58-49-43-28-33(7-12-44(43)59-60-49)25-34-26-35(54)29-36(55)27-34/h2-12,26-30,37,46,56H,13-25,31H2,1H3,(H,57,65,67)(H2,58,59,60,66)
InChIKeyLVEHCORAHAXANW-UHFFFAOYSA-N
MW966.06 g/mol
LogP6.51
Rot. Bonds15

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[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]-3-[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 162470365) 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]-3-[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 NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[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 CID162470365
Molecular FormulaC53H53F2N9O7
Molecular Weight966.06 g/mol
Exact Mass965.40
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[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
SMILESCOc1ccc(CN(CCN2CCN(c3cccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c3NC3CCOCC3)CC2)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C53H53F2N9O7/c1-70-39-9-5-32(6-10-39)31-63(38-8-11-40-42(30-38)53(69)64(52(40)68)46-13-14-47(65)57-51(46)67)22-19-61-17-20-62(21-18-61)45-4-2-3-41(48(45)56-37-15-23-71-24-16-37)50(66)58-49-43-28-33(7-12-44(43)59-60-49)25-34-26-35(54)29-36(55)27-34/h2-12,26-30,37,46,56H,13-25,31H2,1H3,(H,57,65,67)(H2,58,59,60,66)
InChIKeyLVEHCORAHAXANW-UHFFFAOYSA-N
XLogP6.51
TPSA181.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.06
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[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]-3-[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 162470365) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[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]-3-[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]-3-[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(c3cccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c3NC3CCOCC3)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]-3-[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 LVEHCORAHAXANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53F2N9O7/c1-70-39-9-5-32(6-10-39)31-63(38-8-11-40-42(30-38)53(69)64(52(40)68)46-13-14-47(65)57-51(46)67)22-19-61-17-20-62(21-18-61)45-4-2-3-41(48(45)56-37-15-23-71-24-16-37)50(66)58-49-43-28-33(7-12-44(43)59-60-49)25-34-26-35(54)29-36(55)27-34/h2-12,26-30,37,46,56H,13-25,31H2,1H3,(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]-3-[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]-3-[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]-3-[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 162470365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).