(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid

C26H31FN4O3 — CID 139433448

About (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid (PubChem CID 139433448) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid
• PubChem CID: 139433448
• Molecular Formula: C26H31FN4O3
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.24
• IUPAC Name: (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid
• SMILES: COc1ccc([C@H](CC(=O)O)c2nc(CCCCc3ccc4c(n3)NCCC4)cn2C)cc1F
• InChI: InChI=1S/C26H31FN4O3/c1-31-16-20(8-4-3-7-19-11-9-17-6-5-13-28-25(17)29-19)30-26(31)21(15-24(32)33)18-10-12-23(34-2)22(27)14-18/h9-12,14,16,21H,3-8,13,15H2,1-2H3,(H,28,29)(H,32,33)/t21-/m0/s1
• InChIKey: QGFWAHQPFIYBOM-NRFANRHFSA-N
• XLogP: 4.49
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
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 (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid?

The IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid (CID 139433448) is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid.

What is the SMILES notation for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid?

The canonical SMILES for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)c2nc(CCCCc3ccc4c(n3)NCCC4)cn2C)cc1F.

What is the InChIKey of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid?

The InChIKey is QGFWAHQPFIYBOM-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-31-16-20(8-4-3-7-19-11-9-17-6-5-13-28-25(17)29-19)30-26(31)21(15-24(32)33)18-10-12-23(34-2)22(27)14-18/h9-12,14,16,21H,3-8,13,15H2,1-2H3,(H,28,29)(H,32,33)/t21-/m0/s1.

What are the key properties of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid?

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid has a molecular weight of 466.56 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid is sourced from PubChem (CID 139433448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).