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

C53H75FN8O8 — CID 171490795

IUPAC4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN(C)CCOCCOCCOCCOCCOCCOCCN[C@H](C)c2ccc(C(=O)Nc3ccncc3)cc2)CN1
InChIInChI=1S/C53H75FN8O8/c1-40-36-61(38-50(63)62-39-53(3,4)51-49(62)33-43(34-58-51)32-42-6-12-46(54)13-7-42)48(35-57-40)37-60(5)19-21-66-23-25-68-27-29-70-31-30-69-28-26-67-24-22-65-20-18-56-41(2)44-8-10-45(11-9-44)52(64)59-47-14-16-55-17-15-47/h6-17,33-34,40-41,48,56-57H,18-32,35-39H2,1-5H3,(H,55,59,64)/t40-,41-,48-/m1/s1
InChIKeyUYWXYNJJQOHOBJ-PBCBMUGKSA-N
MW971.23 g/mol
LogP5.13
Rot. Bonds31

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

4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide (PubChem CID 171490795) has the molecular formula C53H75FN8O8 and a molecular weight of 971.23 g/mol. Its IUPAC name is 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide
PubChem CID171490795
Molecular FormulaC53H75FN8O8
Molecular Weight971.23 g/mol
Exact Mass970.57
IUPAC Name4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN(C)CCOCCOCCOCCOCCOCCOCCN[C@H](C)c2ccc(C(=O)Nc3ccncc3)cc2)CN1
InChIInChI=1S/C53H75FN8O8/c1-40-36-61(38-50(63)62-39-53(3,4)51-49(62)33-43(34-58-51)32-42-6-12-46(54)13-7-42)48(35-57-40)37-60(5)19-21-66-23-25-68-27-29-70-31-30-69-28-26-67-24-22-65-20-18-56-41(2)44-8-10-45(11-9-44)52(64)59-47-14-16-55-17-15-47/h6-17,33-34,40-41,48,56-57H,18-32,35-39H2,1-5H3,(H,55,59,64)/t40-,41-,48-/m1/s1
InChIKeyUYWXYNJJQOHOBJ-PBCBMUGKSA-N
XLogP5.13
TPSA161.11 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.23
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide (CID 171490795) is 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN(C)CCOCCOCCOCCOCCOCCOCCN[C@H](C)c2ccc(C(=O)Nc3ccncc3)cc2)CN1.
What is the InChIKey of 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?
The InChIKey is UYWXYNJJQOHOBJ-PBCBMUGKSA-N. The full InChI is InChI=1S/C53H75FN8O8/c1-40-36-61(38-50(63)62-39-53(3,4)51-49(62)33-43(34-58-51)32-42-6-12-46(54)13-7-42)48(35-57-40)37-60(5)19-21-66-23-25-68-27-29-70-31-30-69-28-26-67-24-22-65-20-18-56-41(2)44-8-10-45(11-9-44)52(64)59-47-14-16-55-17-15-47/h6-17,33-34,40-41,48,56-57H,18-32,35-39H2,1-5H3,(H,55,59,64)/t40-,41-,48-/m1/s1.
What are the key properties of 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?
4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide has a molecular weight of 971.23 g/mol, XLogP of 5.13, 31 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 171490795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).