3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

C29H26FNO5 — CID 135124557

About 3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (PubChem CID 135124557) has the molecular formula C29H26FNO5 and a molecular weight of 487.53 g/mol. Its IUPAC name is 3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: 3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
• PubChem CID: 135124557
• Molecular Formula: C29H26FNO5
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.18
• IUPAC Name: 3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
• SMILES: CC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3c(-c4ccc(OC5COC5)nc4)ccc(F)c32)cc1
• InChI: InChI=1S/C29H26FNO5/c1-2-3-19(14-28(32)33)18-4-7-21(8-5-18)35-26-12-10-24-23(9-11-25(30)29(24)26)20-6-13-27(31-15-20)36-22-16-34-17-22/h4-9,11,13,15,19,22,26H,10,12,14,16-17H2,1H3,(H,32,33)/t19?,26-/m1/s1
• InChIKey: IBPODFHFMXYVJA-COTLDPOVSA-N
• XLogP: 5.31
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

The IUPAC name of 3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (CID 135124557) is 3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for 3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for 3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3c(-c4ccc(OC5COC5)nc4)ccc(F)c32)cc1.

What is the InChIKey of 3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

The InChIKey is IBPODFHFMXYVJA-COTLDPOVSA-N. The full InChI is InChI=1S/C29H26FNO5/c1-2-3-19(14-28(32)33)18-4-7-21(8-5-18)35-26-12-10-24-23(9-11-25(30)29(24)26)20-6-13-27(31-15-20)36-22-16-34-17-22/h4-9,11,13,15,19,22,26H,10,12,14,16-17H2,1H3,(H,32,33)/t19?,26-/m1/s1.

What are the key properties of 3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid has a molecular weight of 487.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(1R)-7-fluoro-4-[6-(oxetan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 135124557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).