3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide

C29H32FN3O2 — CID 154682920

About 3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide

3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 154682920) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 154682920
• Molecular Formula: C29H32FN3O2
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.25
• IUPAC Name: 3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: COc1cc(-c2cccc(N(CCCCCc3ccnc(C)c3)C(=O)C34CC(F)(C3)C4)c2)ccn1
• InChI: InChI=1S/C29H32FN3O2/c1-21-15-22(10-12-31-21)7-4-3-5-14-33(27(34)28-18-29(30,19-28)20-28)25-9-6-8-23(16-25)24-11-13-32-26(17-24)35-2/h6,8-13,15-17H,3-5,7,14,18-20H2,1-2H3
• InChIKey: SDHZKCSIZHZFFQ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 55.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of 3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 154682920) is 3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for 3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for 3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide is COc1cc(-c2cccc(N(CCCCCc3ccnc(C)c3)C(=O)C34CC(F)(C3)C4)c2)ccn1.

What is the InChIKey of 3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is SDHZKCSIZHZFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-21-15-22(10-12-31-21)7-4-3-5-14-33(27(34)28-18-29(30,19-28)20-28)25-9-6-8-23(16-25)24-11-13-32-26(17-24)35-2/h6,8-13,15-17H,3-5,7,14,18-20H2,1-2H3.

What are the key properties of 3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide?

3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 473.59 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 154682920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).