N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C37H37BF5IN6O6 — CID 168720485

About N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 168720485) has the molecular formula C37H37BF5IN6O6 and a molecular weight of 894.44 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
• PubChem CID: 168720485
• Molecular Formula: C37H37BF5IN6O6
• Molecular Weight: 894.44 g/mol
• Exact Mass: 894.18
• IUPAC Name: N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
• SMILES: O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2)NCCOCCOCCOCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C37H37BF5IN6O6/c39-29-9-8-28(36(35(29)41)47-31-10-3-24(44)22-30(31)40)37(52)48-56-21-20-55-19-18-54-17-16-53-15-14-46-34(51)12-7-25-4-5-26-23-27-6-11-33(32-2-1-13-45-32)50(27)38(42,43)49(25)26/h1-6,8-11,13,22-23,45,47H,7,12,14-21H2,(H,46,51)(H,48,52)
• InChIKey: QZOUZBKNUSOHOF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 130.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.44
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 168720485) is N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2)NCCOCCOCCOCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F.

What is the InChIKey of N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The InChIKey is QZOUZBKNUSOHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37BF5IN6O6/c39-29-9-8-28(36(35(29)41)47-31-10-3-24(44)22-30(31)40)37(52)48-56-21-20-55-19-18-54-17-16-53-15-14-46-34(51)12-7-25-4-5-26-23-27-6-11-33(32-2-1-13-45-32)50(27)38(42,43)49(25)26/h1-6,8-11,13,22-23,45,47H,7,12,14-21H2,(H,46,51)(H,48,52).

What are the key properties of N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 894.44 g/mol, XLogP of 5.69, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 168720485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).