N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid

C46H52F2N8O6 — CID 175869633

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid
SMILESO=C1CCC(Nc2ccc(N3CCN(C(=O)CCCCCCCNCc4cccc(C(=O)Nc5n[nH]c6ccc(Cc7cc(F)cc(F)c7)cc56)c4)CC3)cc2)C(=O)N1.O=CO
InChIInChI=1S/C45H50F2N8O4.CH2O2/c46-34-25-32(26-35(47)28-34)23-30-10-15-39-38(27-30)43(53-52-39)51-44(58)33-8-6-7-31(24-33)29-48-18-5-3-1-2-4-9-42(57)55-21-19-54(20-22-55)37-13-11-36(12-14-37)49-40-16-17-41(56)50-45(40)59;2-1-3/h6-8,10-15,24-28,40,48-49H,1-5,9,16-23,29H2,(H,50,56,59)(H2,51,52,53,58);1H,(H,2,3)
InChIKeyUOBLSEKUXLVMDN-UHFFFAOYSA-N
MW850.97 g/mol
LogP6.38
Rot. Bonds17

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid (PubChem CID 175869633) has the molecular formula C46H52F2N8O6 and a molecular weight of 850.97 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid
PubChem CID175869633
Molecular FormulaC46H52F2N8O6
Molecular Weight850.97 g/mol
Exact Mass850.40
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid
SMILESO=C1CCC(Nc2ccc(N3CCN(C(=O)CCCCCCCNCc4cccc(C(=O)Nc5n[nH]c6ccc(Cc7cc(F)cc(F)c7)cc56)c4)CC3)cc2)C(=O)N1.O=CO
InChIInChI=1S/C45H50F2N8O4.CH2O2/c46-34-25-32(26-35(47)28-34)23-30-10-15-39-38(27-30)43(53-52-39)51-44(58)33-8-6-7-31(24-33)29-48-18-5-3-1-2-4-9-42(57)55-21-19-54(20-22-55)37-13-11-36(12-14-37)49-40-16-17-41(56)50-45(40)59;2-1-3/h6-8,10-15,24-28,40,48-49H,1-5,9,16-23,29H2,(H,50,56,59)(H2,51,52,53,58);1H,(H,2,3)
InChIKeyUOBLSEKUXLVMDN-UHFFFAOYSA-N
XLogP6.38
TPSA188.86 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.97
LogP ≤ 56.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid with MolForge

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Related Compounds

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 166855429
4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide
CID 162486140
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide;2,2,2-trifluoroacetic acid
CID 175869645
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 169020879
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)indol-4-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 169020787
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 146411024
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 156767386
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide
CID 158328882
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 167435663
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 167435689
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 169020845
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid (CID 175869633) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid is O=C1CCC(Nc2ccc(N3CCN(C(=O)CCCCCCCNCc4cccc(C(=O)Nc5n[nH]c6ccc(Cc7cc(F)cc(F)c7)cc56)c4)CC3)cc2)C(=O)N1.O=CO.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid?
The InChIKey is UOBLSEKUXLVMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F2N8O4.CH2O2/c46-34-25-32(26-35(47)28-34)23-30-10-15-39-38(27-30)43(53-52-39)51-44(58)33-8-6-7-31(24-33)29-48-18-5-3-1-2-4-9-42(57)55-21-19-54(20-22-55)37-13-11-36(12-14-37)49-40-16-17-41(56)50-45(40)59;2-1-3/h6-8,10-15,24-28,40,48-49H,1-5,9,16-23,29H2,(H,50,56,59)(H2,51,52,53,58);1H,(H,2,3).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid has a molecular weight of 850.97 g/mol, XLogP of 6.38, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-3-[[[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]-8-oxooctyl]amino]methyl]benzamide;formic acid is sourced from PubChem (CID 175869633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).