3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

C30H28FNO5 — CID 135124651

About 3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (PubChem CID 135124651) has the molecular formula C30H28FNO5 and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-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-[5-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
• PubChem CID: 135124651
• Molecular Formula: C30H28FNO5
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.20
• IUPAC Name: 3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-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(-c4cncc(O[C@@H]5CCOC5)c4)ccc(F)c32)cc1
• InChI: InChI=1S/C30H28FNO5/c1-2-3-20(15-29(33)34)19-4-6-22(7-5-19)37-28-11-9-26-25(8-10-27(31)30(26)28)21-14-24(17-32-16-21)36-23-12-13-35-18-23/h4-8,10,14,16-17,20,23,28H,9,11-13,15,18H2,1H3,(H,33,34)/t20?,23-,28-/m1/s1
• InChIKey: QUCSOLASMUHGLL-NKXAWBKOSA-N
• XLogP: 5.70
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	5.70
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-[5-[(3R)-oxolan-3-yl]oxy-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-[5-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (CID 135124651) is 3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-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-[5-[(3R)-oxolan-3-yl]oxy-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-[5-[(3R)-oxolan-3-yl]oxy-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(-c4cncc(O[C@@H]5CCOC5)c4)ccc(F)c32)cc1.

What is the InChIKey of 3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

The InChIKey is QUCSOLASMUHGLL-NKXAWBKOSA-N. The full InChI is InChI=1S/C30H28FNO5/c1-2-3-20(15-29(33)34)19-4-6-22(7-5-19)37-28-11-9-26-25(8-10-27(31)30(26)28)21-14-24(17-32-16-21)36-23-12-13-35-18-23/h4-8,10,14,16-17,20,23,28H,9,11-13,15,18H2,1H3,(H,33,34)/t20?,23-,28-/m1/s1.

What are the key properties of 3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

3-[4-[[(1R)-7-fluoro-4-[5-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid has a molecular weight of 501.55 g/mol, XLogP of 5.70, 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-[5-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 135124651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).