N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

C45H47F2N9O6 — CID 167435779

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(OCCN3CCN(c4ccc(C(=O)Nc5n[nH]c6ccc(Cc7cc(F)cc(F)c7)cc56)c(NC5CCOCC5)c4)CC3)cc21
InChIInChI=1S/C45H47F2N9O6/c1-53-40-26-33(4-7-38(40)56(45(53)60)39-8-9-41(57)49-44(39)59)62-19-16-54-12-14-55(15-13-54)32-3-5-34(37(25-32)48-31-10-17-61-18-11-31)43(58)50-42-35-23-27(2-6-36(35)51-52-42)20-28-21-29(46)24-30(47)22-28/h2-7,21-26,31,39,48H,8-20H2,1H3,(H,49,57,59)(H2,50,51,52,58)
InChIKeyTWJRMZJOIWZSNR-UHFFFAOYSA-N
MW847.92 g/mol
LogP5.11
Rot. Bonds12

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 167435779) has the molecular formula C45H47F2N9O6 and a molecular weight of 847.92 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
PubChem CID167435779
Molecular FormulaC45H47F2N9O6
Molecular Weight847.92 g/mol
Exact Mass847.36
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(OCCN3CCN(c4ccc(C(=O)Nc5n[nH]c6ccc(Cc7cc(F)cc(F)c7)cc56)c(NC5CCOCC5)c4)CC3)cc21
InChIInChI=1S/C45H47F2N9O6/c1-53-40-26-33(4-7-38(40)56(45(53)60)39-8-9-41(57)49-44(39)59)62-19-16-54-12-14-55(15-13-54)32-3-5-34(37(25-32)48-31-10-17-61-18-11-31)43(58)50-42-35-23-27(2-6-36(35)51-52-42)20-28-21-29(46)24-30(47)22-28/h2-7,21-26,31,39,48H,8-20H2,1H3,(H,49,57,59)(H2,50,51,52,58)
InChIKeyTWJRMZJOIWZSNR-UHFFFAOYSA-N
XLogP5.11
TPSA167.85 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.92
LogP ≤ 55.11
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]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]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]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 167435779) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(OCCN3CCN(c4ccc(C(=O)Nc5n[nH]c6ccc(Cc7cc(F)cc(F)c7)cc56)c(NC5CCOCC5)c4)CC3)cc21.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
The InChIKey is TWJRMZJOIWZSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F2N9O6/c1-53-40-26-33(4-7-38(40)56(45(53)60)39-8-9-41(57)49-44(39)59)62-19-16-54-12-14-55(15-13-54)32-3-5-34(37(25-32)48-31-10-17-61-18-11-31)43(58)50-42-35-23-27(2-6-36(35)51-52-42)20-28-21-29(46)24-30(47)22-28/h2-7,21-26,31,39,48H,8-20H2,1H3,(H,49,57,59)(H2,50,51,52,58).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 847.92 g/mol, XLogP of 5.11, 12 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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 167435779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).