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

C32H36FNO3 — CID 58379933

IUPAC(1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCc1cc(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)C[C@H]3C(=O)O)cc2[C@H](C)C(C)(C)C)c(F)cn1
InChIInChI=1S/C32H36FNO3/c1-19-13-26(29(33)17-34-19)24-11-8-21(14-25(24)20(2)31(3,4)5)18-37-23-10-9-22-7-6-12-32(27(22)15-23)16-28(32)30(35)36/h8-11,13-15,17,20,28H,6-7,12,16,18H2,1-5H3,(H,35,36)/t20-,28-,32-/m0/s1
InChIKeyGRHWLLDYKPYYMT-HIHSMOFSSA-N
MW501.64 g/mol
LogP7.60
Rot. Bonds6

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

(1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58379933) has the molecular formula C32H36FNO3 and a molecular weight of 501.64 g/mol. Its IUPAC name is (1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
PubChem CID58379933
Molecular FormulaC32H36FNO3
Molecular Weight501.64 g/mol
Exact Mass501.27
IUPAC Name(1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCc1cc(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)C[C@H]3C(=O)O)cc2[C@H](C)C(C)(C)C)c(F)cn1
InChIInChI=1S/C32H36FNO3/c1-19-13-26(29(33)17-34-19)24-11-8-21(14-25(24)20(2)31(3,4)5)18-37-23-10-9-22-7-6-12-32(27(22)15-23)16-28(32)30(35)36/h8-11,13-15,17,20,28H,6-7,12,16,18H2,1-5H3,(H,35,36)/t20-,28-,32-/m0/s1
InChIKeyGRHWLLDYKPYYMT-HIHSMOFSSA-N
XLogP7.60
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 58379933) is (1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is Cc1cc(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)C[C@H]3C(=O)O)cc2[C@H](C)C(C)(C)C)c(F)cn1.
What is the InChIKey of (1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is GRHWLLDYKPYYMT-HIHSMOFSSA-N. The full InChI is InChI=1S/C32H36FNO3/c1-19-13-26(29(33)17-34-19)24-11-8-21(14-25(24)20(2)31(3,4)5)18-37-23-10-9-22-7-6-12-32(27(22)15-23)16-28(32)30(35)36/h8-11,13-15,17,20,28H,6-7,12,16,18H2,1-5H3,(H,35,36)/t20-,28-,32-/m0/s1.
What are the key properties of (1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
(1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 501.64 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R)-6-[[3-[(2R)-3,3-dimethylbutan-2-yl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58379933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).