(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

C31H32F3NO4 — CID 143977216

IUPAC(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
SMILESCOc1cc(-c2ccc(COc3cc(F)c4c(c3F)C3(CC4)C(C(=O)O)[C@@H]3C)cc2CC(C)(C)C)c(F)cn1
InChIInChI=1S/C31H32F3NO4/c1-16-26(29(36)37)31(16)9-8-20-22(32)12-24(28(34)27(20)31)39-15-17-6-7-19(18(10-17)13-30(2,3)4)21-11-25(38-5)35-14-23(21)33/h6-7,10-12,14,16,26H,8-9,13,15H2,1-5H3,(H,36,37)/t16-,26?,31?/m0/s1
InChIKeyBUSUXJBUXCYXPK-UEUFQLMSSA-N
MW539.59 g/mol
LogP6.88
Rot. Bonds7

About (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

(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 (PubChem CID 143977216) has the molecular formula C31H32F3NO4 and a molecular weight of 539.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143977216
Molecular FormulaC31H32F3NO4
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Name(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
SMILESCOc1cc(-c2ccc(COc3cc(F)c4c(c3F)C3(CC4)C(C(=O)O)[C@@H]3C)cc2CC(C)(C)C)c(F)cn1
InChIInChI=1S/C31H32F3NO4/c1-16-26(29(36)37)31(16)9-8-20-22(32)12-24(28(34)27(20)31)39-15-17-6-7-19(18(10-17)13-30(2,3)4)21-11-25(38-5)35-14-23(21)33/h6-7,10-12,14,16,26H,8-9,13,15H2,1-5H3,(H,36,37)/t16-,26?,31?/m0/s1
InChIKeyBUSUXJBUXCYXPK-UEUFQLMSSA-N
XLogP6.88
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 ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3'S)-6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluoro-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977283
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
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
(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-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58380106
(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
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
sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite
CID 156844283

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-c2ccc(COc3cc(F)c4c(c3F)C3(CC4)C(C(=O)O)[C@@H]3C)cc2CC(C)(C)C)c(F)cn1.
What is the InChIKey of (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?
The InChIKey is BUSUXJBUXCYXPK-UEUFQLMSSA-N. The full InChI is InChI=1S/C31H32F3NO4/c1-16-26(29(36)37)31(16)9-8-20-22(32)12-24(28(34)27(20)31)39-15-17-6-7-19(18(10-17)13-30(2,3)4)21-11-25(38-5)35-14-23(21)33/h6-7,10-12,14,16,26H,8-9,13,15H2,1-5H3,(H,36,37)/t16-,26?,31?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 539.59 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143977216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).