4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide

C49H67FN8O6 — CID 171490975

About 4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide

4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide (PubChem CID 171490975) has the molecular formula C49H67FN8O6 and a molecular weight of 883.12 g/mol. Its IUPAC name is 4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide
• PubChem CID: 171490975
• Molecular Formula: C49H67FN8O6
• Molecular Weight: 883.12 g/mol
• Exact Mass: 882.52
• IUPAC Name: 4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide
• SMILES: COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2nc(CN(C)CCOCCOCCOCCN[C@H](C)c3ccc(C(=O)Nc4ccncc4)cc3)c(Cc3ccc(F)cc3)cc21
• InChI: InChI=1S/C49H67FN8O6/c1-35-30-57(43(29-53-35)33-61-6)32-46(59)58-34-49(3,4)47-45(58)28-40(27-37-7-13-41(50)14-8-37)44(55-47)31-56(5)20-22-63-24-26-64-25-23-62-21-19-52-36(2)38-9-11-39(12-10-38)48(60)54-42-15-17-51-18-16-42/h7-18,28,35-36,43,52-53H,19-27,29-34H2,1-6H3,(H,51,54,60)/t35-,36-,43-/m1/s1
• InChIKey: DDWFIKYEWZGRGO-GOISPEMPSA-N
• XLogP: 5.22
• TPSA: 142.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.12
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?

The IUPAC name of 4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide (CID 171490975) is 4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide.

What is the SMILES notation for 4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?

The canonical SMILES for 4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2nc(CN(C)CCOCCOCCOCCN[C@H](C)c3ccc(C(=O)Nc4ccncc4)cc3)c(Cc3ccc(F)cc3)cc21.

What is the InChIKey of 4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?

The InChIKey is DDWFIKYEWZGRGO-GOISPEMPSA-N. The full InChI is InChI=1S/C49H67FN8O6/c1-35-30-57(43(29-53-35)33-61-6)32-46(59)58-34-49(3,4)47-45(58)28-40(27-37-7-13-41(50)14-8-37)44(55-47)31-56(5)20-22-63-24-26-64-25-23-62-21-19-52-36(2)38-9-11-39(12-10-38)48(60)54-42-15-17-51-18-16-42/h7-18,28,35-36,43,52-53H,19-27,29-34H2,1-6H3,(H,51,54,60)/t35-,36-,43-/m1/s1.

What are the key properties of 4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?

4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide has a molecular weight of 883.12 g/mol, XLogP of 5.22, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[2-[2-[2-[2-[[6-[(4-fluorophenyl)methyl]-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 171490975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).