5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C32H33F2NO4 — CID 77445170

About 5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 77445170) has the molecular formula C32H33F2NO4 and a molecular weight of 533.62 g/mol. Its IUPAC name is 5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 77445170
• Molecular Formula: C32H33F2NO4
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.24
• IUPAC Name: 5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• SMILES: COc1cc(-c2ccc(COc3ccc4c(c3F)C3(CC4)CC3C(=O)O)cc2C2CCCC2(C)C)c(F)cn1
• InChI: InChI=1S/C32H33F2NO4/c1-31(2)11-4-5-23(31)21-13-18(6-8-20(21)22-14-27(38-3)35-16-25(22)33)17-39-26-9-7-19-10-12-32(28(19)29(26)34)15-24(32)30(36)37/h6-9,13-14,16,23-24H,4-5,10-12,15,17H2,1-3H3,(H,36,37)
• InChIKey: RDELJBXCIUDIEA-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The IUPAC name of 5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 77445170) is 5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

What is the SMILES notation for 5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The canonical SMILES for 5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is COc1cc(-c2ccc(COc3ccc4c(c3F)C3(CC4)CC3C(=O)O)cc2C2CCCC2(C)C)c(F)cn1.

What is the InChIKey of 5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The InChIKey is RDELJBXCIUDIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2NO4/c1-31(2)11-4-5-23(31)21-13-18(6-8-20(21)22-14-27(38-3)35-16-25(22)33)17-39-26-9-7-19-10-12-32(28(19)29(26)34)15-24(32)30(36)37/h6-9,13-14,16,23-24H,4-5,10-12,15,17H2,1-3H3,(H,36,37).

What are the key properties of 5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 533.62 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 77445170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).