2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H29F3N2O6 — CID 90208739

IUPAC2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(O)Cn1cc(-c2cc(F)c(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)c(F)c2)cn1
InChIInChI=1S/C32H29F3N2O6/c1-32(2,40)16-37-14-19(13-36-37)17-9-24(34)31(25(35)10-17)43-26-8-6-23(33)30-22(26)5-7-27(30)42-20-3-4-21-18(11-29(38)39)15-41-28(21)12-20/h3-4,6,8-10,12-14,18,27,40H,5,7,11,15-16H2,1-2H3,(H,38,39)/t18-,27-/m1/s1
InChIKeyMXOUZSGTOSXDFG-DNOBIOAJSA-N
MW594.59 g/mol
LogP6.55
Rot. Bonds9

About 2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90208739) has the molecular formula C32H29F3N2O6 and a molecular weight of 594.59 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90208739
Molecular FormulaC32H29F3N2O6
Molecular Weight594.59 g/mol
Exact Mass594.20
IUPAC Name2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(O)Cn1cc(-c2cc(F)c(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)c(F)c2)cn1
InChIInChI=1S/C32H29F3N2O6/c1-32(2,40)16-37-14-19(13-36-37)17-9-24(34)31(25(35)10-17)43-26-8-6-23(33)30-22(26)5-7-27(30)42-20-3-4-21-18(11-29(38)39)15-41-28(21)12-20/h3-4,6,8-10,12-14,18,27,40H,5,7,11,15-16H2,1-2H3,(H,38,39)/t18-,27-/m1/s1
InChIKeyMXOUZSGTOSXDFG-DNOBIOAJSA-N
XLogP6.55
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90208739) is 2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(C)(O)Cn1cc(-c2cc(F)c(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)c(F)c2)cn1.
What is the InChIKey of 2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is MXOUZSGTOSXDFG-DNOBIOAJSA-N. The full InChI is InChI=1S/C32H29F3N2O6/c1-32(2,40)16-37-14-19(13-36-37)17-9-24(34)31(25(35)10-17)43-26-8-6-23(33)30-22(26)5-7-27(30)42-20-3-4-21-18(11-29(38)39)15-41-28(21)12-20/h3-4,6,8-10,12-14,18,27,40H,5,7,11,15-16H2,1-2H3,(H,38,39)/t18-,27-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 594.59 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-4-[2,6-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90208739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).