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

C33H36FNO4 — CID 58379743

IUPAC(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1cc(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C33H36FNO4/c1-32(2)12-5-7-26(32)24-14-20(8-11-23(24)25-16-30(38-3)35-18-29(25)34)19-39-22-10-9-21-6-4-13-33(27(21)15-22)17-28(33)31(36)37/h8-11,14-16,18,26,28H,4-7,12-13,17,19H2,1-3H3,(H,36,37)/t26-,28-,33-/m0/s1
InChIKeyQWLUSAKRWPJINO-QUSZHGRCSA-N
MW529.65 g/mol
LogP7.45
Rot. Bonds7

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

(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58379743) has the molecular formula C33H36FNO4 and a molecular weight of 529.65 g/mol. Its IUPAC name is (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-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-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
PubChem CID58379743
Molecular FormulaC33H36FNO4
Molecular Weight529.65 g/mol
Exact Mass529.26
IUPAC Name(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1cc(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C33H36FNO4/c1-32(2)12-5-7-26(32)24-14-20(8-11-23(24)25-16-30(38-3)35-18-29(25)34)19-39-22-10-9-21-6-4-13-33(27(21)15-22)17-28(33)31(36)37/h8-11,14-16,18,26,28H,4-7,12-13,17,19H2,1-3H3,(H,36,37)/t26-,28-,33-/m0/s1
InChIKeyQWLUSAKRWPJINO-QUSZHGRCSA-N
XLogP7.45
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-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-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-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-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 58379743) is (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-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-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-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-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is COc1cc(-c2ccc(COc3ccc4c(c3)[C@]3(CCC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1.
What is the InChIKey of (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is QWLUSAKRWPJINO-QUSZHGRCSA-N. The full InChI is InChI=1S/C33H36FNO4/c1-32(2)12-5-7-26(32)24-14-20(8-11-23(24)25-16-30(38-3)35-18-29(25)34)19-39-22-10-9-21-6-4-13-33(27(21)15-22)17-28(33)31(36)37/h8-11,14-16,18,26,28H,4-7,12-13,17,19H2,1-3H3,(H,36,37)/t26-,28-,33-/m0/s1.
What are the key properties of (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 529.65 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58379743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).