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

C29H24F2N2O5 — CID 86722196

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCn1nccc1-c1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(F)c1
InChIInChI=1S/C29H24F2N2O5/c1-33-23(10-11-32-33)16-2-7-25(22(31)12-16)38-24-9-6-21(30)29-20(24)5-8-26(29)37-18-3-4-19-17(13-28(34)35)15-36-27(19)14-18/h2-4,6-7,9-12,14,17,26H,5,8,13,15H2,1H3,(H,34,35)/t17-,26-/m1/s1
InChIKeyUDXXAOZWAGVLLE-WGDIFIGCSA-N
MW518.52 g/mol
LogP6.17
Rot. Bonds7

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

2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 86722196) has the molecular formula C29H24F2N2O5 and a molecular weight of 518.52 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID86722196
Molecular FormulaC29H24F2N2O5
Molecular Weight518.52 g/mol
Exact Mass518.17
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCn1nccc1-c1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(F)c1
InChIInChI=1S/C29H24F2N2O5/c1-33-23(10-11-32-33)16-2-7-25(22(31)12-16)38-24-9-6-21(30)29-20(24)5-8-26(29)37-18-3-4-19-17(13-28(34)35)15-36-27(19)14-18/h2-4,6-7,9-12,14,17,26H,5,8,13,15H2,1H3,(H,34,35)/t17-,26-/m1/s1
InChIKeyUDXXAOZWAGVLLE-WGDIFIGCSA-N
XLogP6.17
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-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)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 86722196) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-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)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-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)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cn1nccc1-c1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(F)c1.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is UDXXAOZWAGVLLE-WGDIFIGCSA-N. The full InChI is InChI=1S/C29H24F2N2O5/c1-33-23(10-11-32-33)16-2-7-25(22(31)12-16)38-24-9-6-21(30)29-20(24)5-8-26(29)37-18-3-4-19-17(13-28(34)35)15-36-27(19)14-18/h2-4,6-7,9-12,14,17,26H,5,8,13,15H2,1H3,(H,34,35)/t17-,26-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 518.52 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(2-methylpyrazol-3-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 86722196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).