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

C32H33F2NO3 — CID 58380311

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

(1'R,3R)-5-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58380311) has the molecular formula C32H33F2NO3 and a molecular weight of 517.62 g/mol. Its IUPAC name is (1'R,3R)-5-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'R,3R)-5-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 58380311
• Molecular Formula: C32H33F2NO3
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.24
• IUPAC Name: (1'R,3R)-5-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• SMILES: Cc1cc(-c2cc(F)c(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)cc2[C@H]2CCCC2(C)C)c(F)cn1
• InChI: InChI=1S/C32H33F2NO3/c1-18-11-24(29(34)16-35-18)22-14-28(33)20(12-23(22)25-5-4-9-31(25,2)3)17-38-21-7-6-19-8-10-32(26(19)13-21)15-27(32)30(36)37/h6-7,11-14,16,25,27H,4-5,8-10,15,17H2,1-3H3,(H,36,37)/t25-,27+,32+/m1/s1
• InChIKey: KMYNNKBBNJEPNL-SUTFFAEESA-N
• XLogP: 7.50
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1'R,3R)-5-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 58380311) is (1'R,3R)-5-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

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

The canonical SMILES for (1'R,3R)-5-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is Cc1cc(-c2cc(F)c(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)cc2[C@H]2CCCC2(C)C)c(F)cn1.

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

The InChIKey is KMYNNKBBNJEPNL-SUTFFAEESA-N. The full InChI is InChI=1S/C32H33F2NO3/c1-18-11-24(29(34)16-35-18)22-14-28(33)20(12-23(22)25-5-4-9-31(25,2)3)17-38-21-7-6-19-8-10-32(26(19)13-21)15-27(32)30(36)37/h6-7,11-14,16,25,27H,4-5,8-10,15,17H2,1-3H3,(H,36,37)/t25-,27+,32+/m1/s1.

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

(1'R,3R)-5-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 517.62 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,3R)-5-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58380311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).