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

C32H32F3NO4 — CID 58379706

IUPAC(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1cc(-c2ccc(COc3cc(F)c4c(c3F)[C@@]3(CC4)C[C@@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C32H32F3NO4/c1-31(2)9-4-5-22(31)20-11-17(6-7-18(20)21-12-27(39-3)36-15-25(21)34)16-40-26-13-24(33)19-8-10-32(28(19)29(26)35)14-23(32)30(37)38/h6-7,11-13,15,22-23H,4-5,8-10,14,16H2,1-3H3,(H,37,38)/t22-,23+,32-/m0/s1
InChIKeyWPAAOSXKPHUJFK-YBBGPBPVSA-N
MW551.61 g/mol
LogP7.34
Rot. Bonds7

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

(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58379706) has the molecular formula C32H32F3NO4 and a molecular weight of 551.61 g/mol. Its IUPAC name is (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
PubChem CID58379706
Molecular FormulaC32H32F3NO4
Molecular Weight551.61 g/mol
Exact Mass551.23
IUPAC Name(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1cc(-c2ccc(COc3cc(F)c4c(c3F)[C@@]3(CC4)C[C@@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C32H32F3NO4/c1-31(2)9-4-5-22(31)20-11-17(6-7-18(20)21-12-27(39-3)36-15-25(21)34)16-40-26-13-24(33)19-8-10-32(28(19)29(26)35)14-23(32)30(37)38/h6-7,11-13,15,22-23H,4-5,8-10,14,16H2,1-3H3,(H,37,38)/t22-,23+,32-/m0/s1
InChIKeyWPAAOSXKPHUJFK-YBBGPBPVSA-N
XLogP7.34
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (1'S,3S)-5-[[3-[(1R)-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 58379706) is (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is COc1cc(-c2ccc(COc3cc(F)c4c(c3F)[C@@]3(CC4)C[C@@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1.
What is the InChIKey of (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is WPAAOSXKPHUJFK-YBBGPBPVSA-N. The full InChI is InChI=1S/C32H32F3NO4/c1-31(2)9-4-5-22(31)20-11-17(6-7-18(20)21-12-27(39-3)36-15-25(21)34)16-40-26-13-24(33)19-8-10-32(28(19)29(26)35)14-23(32)30(37)38/h6-7,11-13,15,22-23H,4-5,8-10,14,16H2,1-3H3,(H,37,38)/t22-,23+,32-/m0/s1.
What are the key properties of (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 551.61 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58379706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).