(1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid

C31H32F3NO4 — CID 143977383

IUPAC(1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
SMILESCOc1cc(-c2ccc(COc3cc(F)c4c(c3F)[C@@]3(CC4)CC[C@@H]3C(=O)O)cc2CC(C)(C)C)c(F)cn1
InChIInChI=1S/C31H32F3NO4/c1-30(2,3)14-18-11-17(5-6-19(18)21-12-26(38-4)35-15-24(21)33)16-39-25-13-23(32)20-7-9-31(27(20)28(25)34)10-8-22(31)29(36)37/h5-6,11-13,15,22H,7-10,14,16H2,1-4H3,(H,36,37)/t22-,31+/m1/s1
InChIKeyJFJSIJWJMQZCBY-UVDDSOTQSA-N
MW539.59 g/mol
LogP7.02
Rot. Bonds7

About (1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid

(1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid (PubChem CID 143977383) has the molecular formula C31H32F3NO4 and a molecular weight of 539.59 g/mol. Its IUPAC name is (1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
PubChem CID143977383
Molecular FormulaC31H32F3NO4
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Name(1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
SMILESCOc1cc(-c2ccc(COc3cc(F)c4c(c3F)[C@@]3(CC4)CC[C@@H]3C(=O)O)cc2CC(C)(C)C)c(F)cn1
InChIInChI=1S/C31H32F3NO4/c1-30(2,3)14-18-11-17(5-6-19(18)21-12-26(38-4)35-15-24(21)33)16-39-25-13-23(32)20-7-9-31(27(20)28(25)34)10-8-22(31)29(36)37/h5-6,11-13,15,22H,7-10,14,16H2,1-4H3,(H,36,37)/t22-,31+/m1/s1
InChIKeyJFJSIJWJMQZCBY-UVDDSOTQSA-N
XLogP7.02
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid with MolForge

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Related Compounds

(3'S)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 143977216
5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 75112832
6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977465
(2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 143977483
(1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58379999
(1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58380106
(3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 143977214
2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 143977211
5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 77445170
(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 70901392
(3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 148630502
(1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid
CID 90655863

Frequently Asked Questions

What is the IUPAC name of (1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid?
The IUPAC name of (1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid (CID 143977383) is (1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid.
What is the SMILES notation for (1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid?
The canonical SMILES for (1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid is COc1cc(-c2ccc(COc3cc(F)c4c(c3F)[C@@]3(CC4)CC[C@@H]3C(=O)O)cc2CC(C)(C)C)c(F)cn1.
What is the InChIKey of (1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid?
The InChIKey is JFJSIJWJMQZCBY-UVDDSOTQSA-N. The full InChI is InChI=1S/C31H32F3NO4/c1-30(2,3)14-18-11-17(5-6-19(18)21-12-26(38-4)35-15-24(21)33)16-39-25-13-23(32)20-7-9-31(27(20)28(25)34)10-8-22(31)29(36)37/h5-6,11-13,15,22H,7-10,14,16H2,1-4H3,(H,36,37)/t22-,31+/m1/s1.
What are the key properties of (1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid?
(1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid has a molecular weight of 539.59 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3R)-5-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid is sourced from PubChem (CID 143977383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).