(1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid

C34H38FNO3 — CID 58380035

About (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid

(1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid (PubChem CID 58380035) has the molecular formula C34H38FNO3 and a molecular weight of 527.68 g/mol. Its IUPAC name is (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
• PubChem CID: 58380035
• Molecular Formula: C34H38FNO3
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.28
• IUPAC Name: (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
• SMILES: Cc1cc(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)CC[C@@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
• InChI: InChI=1S/C34H38FNO3/c1-21-16-27(31(35)19-36-21)25-11-8-22(17-26(25)28-7-5-13-33(28,2)3)20-39-24-10-9-23-6-4-14-34(30(23)18-24)15-12-29(34)32(37)38/h8-11,16-19,28-29H,4-7,12-15,20H2,1-3H3,(H,37,38)/t28-,29+,34+/m0/s1
• InChIKey: DVXAUJJAJLAHKW-BHZGVWCHSA-N
• XLogP: 8.14
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid?

The IUPAC name of (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid (CID 58380035) is (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid.

What is the SMILES notation for (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid?

The canonical SMILES for (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid is Cc1cc(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)CC[C@@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1.

What is the InChIKey of (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid?

The InChIKey is DVXAUJJAJLAHKW-BHZGVWCHSA-N. The full InChI is InChI=1S/C34H38FNO3/c1-21-16-27(31(35)19-36-21)25-11-8-22(17-26(25)28-7-5-13-33(28,2)3)20-39-24-10-9-23-6-4-14-34(30(23)18-24)15-12-29(34)32(37)38/h8-11,16-19,28-29H,4-7,12-15,20H2,1-3H3,(H,37,38)/t28-,29+,34+/m0/s1.

What are the key properties of (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid?

(1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid has a molecular weight of 527.68 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid is sourced from PubChem (CID 58380035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).