2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile

C31H26FN3O5 — CID 122666391

IUPAC2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile
SMILESCC[C@]1(c2ccc(O[C@@H]3CCc4c(Oc5ccc(-c6ccnn6C)cc5C#N)ccc(F)c43)cc2O)CC(=O)O1
InChIInChI=1S/C31H26FN3O5/c1-3-31(16-29(37)40-31)22-7-5-20(15-25(22)36)38-28-10-6-21-27(11-8-23(32)30(21)28)39-26-9-4-18(14-19(26)17-33)24-12-13-34-35(24)2/h4-5,7-9,11-15,28,36H,3,6,10,16H2,1-2H3/t28-,31-/m1/s1
InChIKeyQAEYOKPVCMJVIB-GRKNLSHJSA-N
MW539.56 g/mol
LogP6.21
Rot. Bonds7

About 2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile

2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile (PubChem CID 122666391) has the molecular formula C31H26FN3O5 and a molecular weight of 539.56 g/mol. Its IUPAC name is 2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile
PubChem CID122666391
Molecular FormulaC31H26FN3O5
Molecular Weight539.56 g/mol
Exact Mass539.19
IUPAC Name2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile
SMILESCC[C@]1(c2ccc(O[C@@H]3CCc4c(Oc5ccc(-c6ccnn6C)cc5C#N)ccc(F)c43)cc2O)CC(=O)O1
InChIInChI=1S/C31H26FN3O5/c1-3-31(16-29(37)40-31)22-7-5-20(15-25(22)36)38-28-10-6-21-27(11-8-23(32)30(21)28)39-26-9-4-18(14-19(26)17-33)24-12-13-34-35(24)2/h4-5,7-9,11-15,28,36H,3,6,10,16H2,1-2H3/t28-,31-/m1/s1
InChIKeyQAEYOKPVCMJVIB-GRKNLSHJSA-N
XLogP6.21
TPSA106.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile?
The IUPAC name of 2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile (CID 122666391) is 2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile.
What is the SMILES notation for 2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile?
The canonical SMILES for 2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile is CC[C@]1(c2ccc(O[C@@H]3CCc4c(Oc5ccc(-c6ccnn6C)cc5C#N)ccc(F)c43)cc2O)CC(=O)O1.
What is the InChIKey of 2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile?
The InChIKey is QAEYOKPVCMJVIB-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H26FN3O5/c1-3-31(16-29(37)40-31)22-7-5-20(15-25(22)36)38-28-10-6-21-27(11-8-23(32)30(21)28)39-26-9-4-18(14-19(26)17-33)24-12-13-34-35(24)2/h4-5,7-9,11-15,28,36H,3,6,10,16H2,1-2H3/t28-,31-/m1/s1.
What are the key properties of 2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile?
2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile has a molecular weight of 539.56 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[4-[(2R)-2-ethyl-4-oxooxetan-2-yl]-3-hydroxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]-5-(2-methylpyrazol-3-yl)benzonitrile is sourced from PubChem (CID 122666391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).