N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C33H32F3IN6O6 — CID 162504302

IUPACN-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1
InChIInChI=1S/C33H32F3IN6O6/c34-23-8-7-21(29(28(23)36)40-25-9-4-18(37)16-24(25)35)30(45)42-49-15-3-13-38-12-1-2-14-39-19-5-6-20-22(17-19)33(48)43(32(20)47)26-10-11-27(44)41-31(26)46/h4-9,16-17,26,38-40H,1-3,10-15H2,(H,42,45)(H,41,44,46)
InChIKeyVPSWWSSMGFZZQS-UHFFFAOYSA-N
MW792.55 g/mol
LogP4.39
Rot. Bonds15

About N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 162504302) has the molecular formula C33H32F3IN6O6 and a molecular weight of 792.55 g/mol. Its IUPAC name is N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound NameN-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID162504302
Molecular FormulaC33H32F3IN6O6
Molecular Weight792.55 g/mol
Exact Mass792.14
IUPAC NameN-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1
InChIInChI=1S/C33H32F3IN6O6/c34-23-8-7-21(29(28(23)36)40-25-9-4-18(37)16-24(25)35)30(45)42-49-15-3-13-38-12-1-2-14-39-19-5-6-20-22(17-19)33(48)43(32(20)47)26-10-11-27(44)41-31(26)46/h4-9,16-17,26,38-40H,1-3,10-15H2,(H,42,45)(H,41,44,46)
InChIKeyVPSWWSSMGFZZQS-UHFFFAOYSA-N
XLogP4.39
TPSA157.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500792.55
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 162504302) is N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is O=C1CCC(N2C(=O)c3ccc(NCCCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is VPSWWSSMGFZZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3IN6O6/c34-23-8-7-21(29(28(23)36)40-25-9-4-18(37)16-24(25)35)30(45)42-49-15-3-13-38-12-1-2-14-39-19-5-6-20-22(17-19)33(48)43(32(20)47)26-10-11-27(44)41-31(26)46/h4-9,16-17,26,38-40H,1-3,10-15H2,(H,42,45)(H,41,44,46).
What are the key properties of N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 792.55 g/mol, XLogP of 4.39, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 162504302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).