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

C33H38FN7O3 — CID 139467845

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

(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrazin-2-yl)amino]butanoic acid (PubChem CID 139467845) has the molecular formula C33H38FN7O3 and a molecular weight of 599.71 g/mol. Its IUPAC name is (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrazin-2-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrazin-2-yl)amino]butanoic acid
• PubChem CID: 139467845
• Molecular Formula: C33H38FN7O3
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.30
• IUPAC Name: (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrazin-2-yl)amino]butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1cncc(-c2ccccc2)n1
• InChI: InChI=1S/C33H38FN7O3/c34-26-19-28(21-35-20-26)44-18-17-41(15-5-4-10-27-12-11-25-9-6-14-37-32(25)38-27)16-13-29(33(42)43)39-31-23-36-22-30(40-31)24-7-2-1-3-8-24/h1-3,7-8,11-12,19-23,29H,4-6,9-10,13-18H2,(H,37,38)(H,39,40)(H,42,43)/t29-/m0/s1
• InChIKey: KTYIRILVDKJRIQ-LJAQVGFWSA-N
• XLogP: 5.09
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrazin-2-yl)amino]butanoic acid (CID 139467845) is (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrazin-2-yl)amino]butanoic acid.

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

The canonical SMILES for (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrazin-2-yl)amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1cncc(-c2ccccc2)n1.

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

The InChIKey is KTYIRILVDKJRIQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38FN7O3/c34-26-19-28(21-35-20-26)44-18-17-41(15-5-4-10-27-12-11-25-9-6-14-37-32(25)38-27)16-13-29(33(42)43)39-31-23-36-22-30(40-31)24-7-2-1-3-8-24/h1-3,7-8,11-12,19-23,29H,4-6,9-10,13-18H2,(H,37,38)(H,39,40)(H,42,43)/t29-/m0/s1.

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

(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrazin-2-yl)amino]butanoic acid has a molecular weight of 599.71 g/mol, XLogP of 5.09, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 139467845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).