1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide

C38H55FN6O3 — CID 162786003

About 1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide

1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide (PubChem CID 162786003) has the molecular formula C38H55FN6O3 and a molecular weight of 662.90 g/mol. Its IUPAC name is 1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
• PubChem CID: 162786003
• Molecular Formula: C38H55FN6O3
• Molecular Weight: 662.90 g/mol
• Exact Mass: 662.43
• IUPAC Name: 1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
• SMILES: COCCOCc1ccc(-c2nc(N3CCC(C(=O)N(C4CC(C)C5CCN4CC5)C4(C)CCN5CCC4CC5)CC3)ncc2F)cc1
• InChI: InChI=1S/C38H55FN6O3/c1-27-24-34(43-17-8-29(27)9-18-43)45(38(2)14-21-42-15-12-32(38)13-16-42)36(46)31-10-19-44(20-11-31)37-40-25-33(39)35(41-37)30-6-4-28(5-7-30)26-48-23-22-47-3/h4-7,25,27,29,31-32,34H,8-24,26H2,1-3H3
• InChIKey: YOHFNPQWVGKUDH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.90
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide (CID 162786003) is 1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide is COCCOCc1ccc(-c2nc(N3CCC(C(=O)N(C4CC(C)C5CCN4CC5)C4(C)CCN5CCC4CC5)CC3)ncc2F)cc1.

What is the InChIKey of 1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide?

The InChIKey is YOHFNPQWVGKUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55FN6O3/c1-27-24-34(43-17-8-29(27)9-18-43)45(38(2)14-21-42-15-12-32(38)13-16-42)36(46)31-10-19-44(20-11-31)37-40-25-33(39)35(41-37)30-6-4-28(5-7-30)26-48-23-22-47-3/h4-7,25,27,29,31-32,34H,8-24,26H2,1-3H3.

What are the key properties of 1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide?

1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide has a molecular weight of 662.90 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 162786003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).