2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

C22H28ClFN4O3 — CID 175195579

About 2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 175195579) has the molecular formula C22H28ClFN4O3 and a molecular weight of 450.94 g/mol. Its IUPAC name is 2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• PubChem CID: 175195579
• Molecular Formula: C22H28ClFN4O3
• Molecular Weight: 450.94 g/mol
• Exact Mass: 450.18
• IUPAC Name: 2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• SMILES: O=C(O)C(CCOCCCCc1ccc2c(n1)NCCC2)NCc1c(F)cncc1Cl
• InChI: InChI=1S/C22H28ClFN4O3/c23-18-13-25-14-19(24)17(18)12-27-20(22(29)30)8-11-31-10-2-1-5-16-7-6-15-4-3-9-26-21(15)28-16/h6-7,13-14,20,27H,1-5,8-12H2,(H,26,28)(H,29,30)
• InChIKey: SBSULUMJRODELV-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 96.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.94
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The IUPAC name of 2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 175195579) is 2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

What is the SMILES notation for 2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The canonical SMILES for 2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is O=C(O)C(CCOCCCCc1ccc2c(n1)NCCC2)NCc1c(F)cncc1Cl.

What is the InChIKey of 2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The InChIKey is SBSULUMJRODELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O3/c23-18-13-25-14-19(24)17(18)12-27-20(22(29)30)8-11-31-10-2-1-5-16-7-6-15-4-3-9-26-21(15)28-16/h6-7,13-14,20,27H,1-5,8-12H2,(H,26,28)(H,29,30).

What are the key properties of 2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 450.94 g/mol, XLogP of 3.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 175195579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).