2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide

C45H54ClFN6O5 — CID 176845398

About 2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide

2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide (PubChem CID 176845398) has the molecular formula C45H54ClFN6O5 and a molecular weight of 813.41 g/mol. Its IUPAC name is 2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
• PubChem CID: 176845398
• Molecular Formula: C45H54ClFN6O5
• Molecular Weight: 813.41 g/mol
• Exact Mass: 812.38
• IUPAC Name: 2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)Cc1c(-c2ccc(OCCCOCCOCCOCCNCc3cc(F)cc4c3ccn4Cc3ccc(Cl)cc3)cc2)nn2c(C)cc(C)nc12
• InChI: InChI=1S/C45H54ClFN6O5/c1-5-51(6-2)43(54)29-41-44(50-53-33(4)26-32(3)49-45(41)53)35-10-14-39(15-11-35)58-20-7-19-55-22-24-57-25-23-56-21-17-48-30-36-27-38(47)28-42-40(36)16-18-52(42)31-34-8-12-37(46)13-9-34/h8-16,18,26-28,48H,5-7,17,19-25,29-31H2,1-4H3
• InChIKey: GDPLNDZVINHDKW-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 104.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.41
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide?

The IUPAC name of 2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide (CID 176845398) is 2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide.

What is the SMILES notation for 2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide?

The canonical SMILES for 2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cc1c(-c2ccc(OCCCOCCOCCOCCNCc3cc(F)cc4c3ccn4Cc3ccc(Cl)cc3)cc2)nn2c(C)cc(C)nc12.

What is the InChIKey of 2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide?

The InChIKey is GDPLNDZVINHDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54ClFN6O5/c1-5-51(6-2)43(54)29-41-44(50-53-33(4)26-32(3)49-45(41)53)35-10-14-39(15-11-35)58-20-7-19-55-22-24-57-25-23-56-21-17-48-30-36-27-38(47)28-42-40(36)16-18-52(42)31-34-8-12-37(46)13-9-34/h8-16,18,26-28,48H,5-7,17,19-25,29-31H2,1-4H3.

What are the key properties of 2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide?

2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide has a molecular weight of 813.41 g/mol, XLogP of 7.83, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide is sourced from PubChem (CID 176845398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).