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

C33H36FNO3 — CID 58380064

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

(1'R,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid (PubChem CID 58380064) has the molecular formula C33H36FNO3 and a molecular weight of 513.65 g/mol. Its IUPAC name is (1'R,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'R,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
• PubChem CID: 58380064
• Molecular Formula: C33H36FNO3
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.27
• IUPAC Name: (1'R,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
• SMILES: Cc1cc(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)CC[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
• InChI: InChI=1S/C33H36FNO3/c1-20-15-26(30(34)18-35-20)24-9-6-21(16-25(24)27-5-4-12-32(27,2)3)19-38-23-8-7-22-10-13-33(29(22)17-23)14-11-28(33)31(36)37/h6-9,15-18,27-28H,4-5,10-14,19H2,1-3H3,(H,36,37)/t27-,28-,33+/m0/s1
• InChIKey: YQLOTNDQZATNCE-NTBNWUQQSA-N
• XLogP: 7.75
• 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	513.65
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1'R,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid (CID 58380064) is (1'R,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid.

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

The canonical SMILES for (1'R,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid is Cc1cc(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)CC[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1.

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

The InChIKey is YQLOTNDQZATNCE-NTBNWUQQSA-N. The full InChI is InChI=1S/C33H36FNO3/c1-20-15-26(30(34)18-35-20)24-9-6-21(16-25(24)27-5-4-12-32(27,2)3)19-38-23-8-7-22-10-13-33(29(22)17-23)14-11-28(33)31(36)37/h6-9,15-18,27-28H,4-5,10-14,19H2,1-3H3,(H,36,37)/t27-,28-,33+/m0/s1.

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

(1'R,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid has a molecular weight of 513.65 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid is sourced from PubChem (CID 58380064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).