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

C33H35F2NO4 — CID 58379987

IUPAC(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1cc(-c2ccc(COc3ccc4c(c3F)[C@]3(CCC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C33H35F2NO4/c1-32(2)12-5-7-24(32)22-14-19(8-10-21(22)23-15-28(39-3)36-17-26(23)34)18-40-27-11-9-20-6-4-13-33(29(20)30(27)35)16-25(33)31(37)38/h8-11,14-15,17,24-25H,4-7,12-13,16,18H2,1-3H3,(H,37,38)/t24-,25-,33+/m0/s1
InChIKeyWUMCAEVLFYSGKO-UTKFAANNSA-N
MW547.64 g/mol
LogP7.59
Rot. Bonds7

About (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorospiro[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]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58379987) has the molecular formula C33H35F2NO4 and a molecular weight of 547.64 g/mol. Its IUPAC name is (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorospiro[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]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
PubChem CID58379987
Molecular FormulaC33H35F2NO4
Molecular Weight547.64 g/mol
Exact Mass547.25
IUPAC Name(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1cc(-c2ccc(COc3ccc4c(c3F)[C@]3(CCC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C33H35F2NO4/c1-32(2)12-5-7-24(32)22-14-19(8-10-21(22)23-15-28(39-3)36-17-26(23)34)18-40-27-11-9-20-6-4-13-33(29(20)30(27)35)16-25(33)31(37)38/h8-11,14-15,17,24-25H,4-7,12-13,16,18H2,1-3H3,(H,37,38)/t24-,25-,33+/m0/s1
InChIKeyWUMCAEVLFYSGKO-UTKFAANNSA-N
XLogP7.59
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 57.59
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]-5-fluorospiro[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]-5-fluorospiro[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]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 58379987) is (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorospiro[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]-5-fluorospiro[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]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is COc1cc(-c2ccc(COc3ccc4c(c3F)[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]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is WUMCAEVLFYSGKO-UTKFAANNSA-N. The full InChI is InChI=1S/C33H35F2NO4/c1-32(2)12-5-7-24(32)22-14-19(8-10-21(22)23-15-28(39-3)36-17-26(23)34)18-40-27-11-9-20-6-4-13-33(29(20)30(27)35)16-25(33)31(37)38/h8-11,14-15,17,24-25H,4-7,12-13,16,18H2,1-3H3,(H,37,38)/t24-,25-,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]-5-fluorospiro[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]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 547.64 g/mol, XLogP of 7.59, 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]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58379987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).