3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid

C33H41F2NO5 — CID 76599183

About 3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid

3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid (PubChem CID 76599183) has the molecular formula C33H41F2NO5 and a molecular weight of 569.69 g/mol. Its IUPAC name is 3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid
• PubChem CID: 76599183
• Molecular Formula: C33H41F2NO5
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.30
• IUPAC Name: 3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid
• SMILES: CCC(CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ncc3F)c(C(O)(C(C)(C)C)C(C)(C)C)c2)c1F
• InChI: InChI=1S/C33H41F2NO5/c1-9-21(16-29(37)38)22-11-10-12-27(30(22)35)41-19-20-13-14-23(24-17-28(40-8)36-18-26(24)34)25(15-20)33(39,31(2,3)4)32(5,6)7/h10-15,17-18,21,39H,9,16,19H2,1-8H3,(H,37,38)
• InChIKey: DQNXZWLYDOCHAM-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid?

The IUPAC name of 3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid (CID 76599183) is 3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid.

What is the SMILES notation for 3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid?

The canonical SMILES for 3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid is CCC(CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ncc3F)c(C(O)(C(C)(C)C)C(C)(C)C)c2)c1F.

What is the InChIKey of 3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid?

The InChIKey is DQNXZWLYDOCHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2NO5/c1-9-21(16-29(37)38)22-11-10-12-27(30(22)35)41-19-20-13-14-23(24-17-28(40-8)36-18-26(24)34)25(15-20)33(39,31(2,3)4)32(5,6)7/h10-15,17-18,21,39H,9,16,19H2,1-8H3,(H,37,38).

What are the key properties of 3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid?

3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid has a molecular weight of 569.69 g/mol, XLogP of 7.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoic acid is sourced from PubChem (CID 76599183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).