N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C37H40F3IN6O9 — CID 162504240

IUPACN-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)c3C2=O)C(=O)N1
InChIInChI=1S/C37H40F3IN6O9/c38-25-7-6-24(33(32(25)40)44-27-8-5-22(41)21-26(27)39)34(49)46-56-14-2-11-42-12-15-53-17-19-55-20-18-54-16-13-43-28-4-1-3-23-31(28)37(52)47(36(23)51)29-9-10-30(48)45-35(29)50/h1,3-8,21,29,42-44H,2,9-20H2,(H,46,49)(H,45,48,50)
InChIKeyDMMHCWYQGOQUPE-UHFFFAOYSA-N
MW896.66 g/mol
LogP3.66
Rot. Bonds22

About N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 162504240) has the molecular formula C37H40F3IN6O9 and a molecular weight of 896.66 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound NameN-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID162504240
Molecular FormulaC37H40F3IN6O9
Molecular Weight896.66 g/mol
Exact Mass896.19
IUPAC NameN-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)c3C2=O)C(=O)N1
InChIInChI=1S/C37H40F3IN6O9/c38-25-7-6-24(33(32(25)40)44-27-8-5-22(41)21-26(27)39)34(49)46-56-14-2-11-42-12-15-53-17-19-55-20-18-54-16-13-43-28-4-1-3-23-31(28)37(52)47(36(23)51)29-9-10-30(48)45-35(29)50/h1,3-8,21,29,42-44H,2,9-20H2,(H,46,49)(H,45,48,50)
InChIKeyDMMHCWYQGOQUPE-UHFFFAOYSA-N
XLogP3.66
TPSA185.66 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.66
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 162504240) is N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)c3C2=O)C(=O)N1.
What is the InChIKey of N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is DMMHCWYQGOQUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3IN6O9/c38-25-7-6-24(33(32(25)40)44-27-8-5-22(41)21-26(27)39)34(49)46-56-14-2-11-42-12-15-53-17-19-55-20-18-54-16-13-43-28-4-1-3-23-31(28)37(52)47(36(23)51)29-9-10-30(48)45-35(29)50/h1,3-8,21,29,42-44H,2,9-20H2,(H,46,49)(H,45,48,50).
What are the key properties of N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 896.66 g/mol, XLogP of 3.66, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 162504240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).