4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid

C32H37FN8O3 — CID 139467636

About 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid

4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid (PubChem CID 139467636) has the molecular formula C32H37FN8O3 and a molecular weight of 600.70 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
• PubChem CID: 139467636
• Molecular Formula: C32H37FN8O3
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.30
• IUPAC Name: 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1cncc(-c2ccncc2)n1
• InChI: InChI=1S/C32H37FN8O3/c33-25-18-27(20-35-19-25)44-17-16-41(14-2-1-5-26-7-6-24-4-3-11-37-31(24)38-26)15-10-28(32(42)43)39-30-22-36-21-29(40-30)23-8-12-34-13-9-23/h6-9,12-13,18-22,28H,1-5,10-11,14-17H2,(H,37,38)(H,39,40)(H,42,43)
• InChIKey: FGCWHMNPHMJKDR-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 138.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
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 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

The IUPAC name of 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid (CID 139467636) is 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid.

What is the SMILES notation for 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

The canonical SMILES for 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1cncc(-c2ccncc2)n1.

What is the InChIKey of 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

The InChIKey is FGCWHMNPHMJKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O3/c33-25-18-27(20-35-19-25)44-17-16-41(14-2-1-5-26-7-6-24-4-3-11-37-31(24)38-26)15-10-28(32(42)43)39-30-22-36-21-29(40-30)23-8-12-34-13-9-23/h6-9,12-13,18-22,28H,1-5,10-11,14-17H2,(H,37,38)(H,39,40)(H,42,43).

What are the key properties of 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid has a molecular weight of 600.70 g/mol, XLogP of 4.48, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 139467636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).