1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide

C29H40FN5O3 — CID 118254787

About 1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide

1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide (PubChem CID 118254787) has the molecular formula C29H40FN5O3 and a molecular weight of 525.67 g/mol. Its IUPAC name is 1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-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-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
• PubChem CID: 118254787
• Molecular Formula: C29H40FN5O3
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.31
• IUPAC Name: 1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
• SMILES: COCCCOc1ccc(-c2nc(N3CCC(C(=O)NC4(C)CCN5CCC4CC5)CC3)ncc2F)cc1
• InChI: InChI=1S/C29H40FN5O3/c1-29(12-17-34-13-10-23(29)11-14-34)33-27(36)22-8-15-35(16-9-22)28-31-20-25(30)26(32-28)21-4-6-24(7-5-21)38-19-3-18-37-2/h4-7,20,22-23H,3,8-19H2,1-2H3,(H,33,36)
• InChIKey: CILZKDWUJNJXHL-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-methoxypropoxy)phenyl]pyrimidin-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-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide (CID 118254787) is 1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-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-(3-methoxypropoxy)phenyl]pyrimidin-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-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide is COCCCOc1ccc(-c2nc(N3CCC(C(=O)NC4(C)CCN5CCC4CC5)CC3)ncc2F)cc1.

What is the InChIKey of 1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide?

The InChIKey is CILZKDWUJNJXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O3/c1-29(12-17-34-13-10-23(29)11-14-34)33-27(36)22-8-15-35(16-9-22)28-31-20-25(30)26(32-28)21-4-6-24(7-5-21)38-19-3-18-37-2/h4-7,20,22-23H,3,8-19H2,1-2H3,(H,33,36).

What are the key properties of 1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide?

1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 118254787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).