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

C25H32ClFN4O4 — CID 171832890

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

(2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 171832890) has the molecular formula C25H32ClFN4O4 and a molecular weight of 507.01 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• PubChem CID: 171832890
• Molecular Formula: C25H32ClFN4O4
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.21
• IUPAC Name: (2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• SMILES: CC(C)(C(=O)N[C@@H](CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1cc(F)cnc1Cl
• InChI: InChI=1S/C25H32ClFN4O4/c1-25(2,19-14-17(27)15-29-21(19)26)24(34)31-20(23(32)33)10-13-35-12-4-3-7-18-9-8-16-6-5-11-28-22(16)30-18/h8-9,14-15,20H,3-7,10-13H2,1-2H3,(H,28,30)(H,31,34)(H,32,33)/t20-/m0/s1
• InChIKey: VECPKMCAPUOAGL-FQEVSTJZSA-N
• XLogP: 3.90
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 171832890) is (2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

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

The canonical SMILES for (2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is CC(C)(C(=O)N[C@@H](CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1cc(F)cnc1Cl.

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

The InChIKey is VECPKMCAPUOAGL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32ClFN4O4/c1-25(2,19-14-17(27)15-29-21(19)26)24(34)31-20(23(32)33)10-13-35-12-4-3-7-18-9-8-16-6-5-11-28-22(16)30-18/h8-9,14-15,20H,3-7,10-13H2,1-2H3,(H,28,30)(H,31,34)(H,32,33)/t20-/m0/s1.

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

(2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 507.01 g/mol, XLogP of 3.90, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 171832890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).