ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid

C39H51FN4O7 — CID 166127074

About ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid

ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid (PubChem CID 166127074) has the molecular formula C39H51FN4O7 and a molecular weight of 706.86 g/mol. Its IUPAC name is ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid.

Molecular Properties

• Compound Name: ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid
• PubChem CID: 166127074
• Molecular Formula: C39H51FN4O7
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.37
• IUPAC Name: ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid
• SMILES: CC.CC.CC.CC.COc1ccc2nc(-c3ccc(-c4ccc(NCCOCCOc5ccc(C(=O)O)c(C(=O)O)c5)nc4F)cc3)cn2c1
• InChI: InChI=1S/C31H27FN4O7.4C2H6/c1-41-22-7-11-28-34-26(18-36(28)17-22)20-4-2-19(3-5-20)23-9-10-27(35-29(23)32)33-12-13-42-14-15-43-21-6-8-24(30(37)38)25(16-21)31(39)40;4*1-2/h2-11,16-18H,12-15H2,1H3,(H,33,35)(H,37,38)(H,39,40);4*1-2H3
• InChIKey: RABFXDQAXRGAIR-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 144.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid?

The IUPAC name of ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid (CID 166127074) is ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid.

What is the SMILES notation for ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid?

The canonical SMILES for ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid is CC.CC.CC.CC.COc1ccc2nc(-c3ccc(-c4ccc(NCCOCCOc5ccc(C(=O)O)c(C(=O)O)c5)nc4F)cc3)cn2c1.

What is the InChIKey of ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid?

The InChIKey is RABFXDQAXRGAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O7.4C2H6/c1-41-22-7-11-28-34-26(18-36(28)17-22)20-4-2-19(3-5-20)23-9-10-27(35-29(23)32)33-12-13-42-14-15-43-21-6-8-24(30(37)38)25(16-21)31(39)40;4*1-2/h2-11,16-18H,12-15H2,1H3,(H,33,35)(H,37,38)(H,39,40);4*1-2H3.

What are the key properties of ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid?

ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid has a molecular weight of 706.86 g/mol, XLogP of 9.22, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[2-[2-[[6-fluoro-5-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]phthalic acid is sourced from PubChem (CID 166127074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).