methyl 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]acetate

C33H31F3N2O6 — CID 86722120

IUPACmethyl 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]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5c(F)cc(-c6cnn(CC(C)(C)O)c6)cc5F)ccc(F)c43)ccc21
InChIInChI=1S/C33H31F3N2O6/c1-33(2,40)17-38-15-20(14-37-38)18-10-25(35)32(26(36)11-18)44-27-9-7-24(34)31-23(27)6-8-28(31)43-21-4-5-22-19(12-30(39)41-3)16-42-29(22)13-21/h4-5,7,9-11,13-15,19,28,40H,6,8,12,16-17H2,1-3H3/t19-,28-/m1/s1
InChIKeyZNZFHSMPUIRSPA-WHLCRQNOSA-N
MW608.61 g/mol
LogP6.64
Rot. Bonds9

About methyl 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]acetate

methyl 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]acetate (PubChem CID 86722120) has the molecular formula C33H31F3N2O6 and a molecular weight of 608.61 g/mol. Its IUPAC name is methyl 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]acetate.

Molecular Properties

Compound Namemethyl 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]acetate
PubChem CID86722120
Molecular FormulaC33H31F3N2O6
Molecular Weight608.61 g/mol
Exact Mass608.21
IUPAC Namemethyl 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]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5c(F)cc(-c6cnn(CC(C)(C)O)c6)cc5F)ccc(F)c43)ccc21
InChIInChI=1S/C33H31F3N2O6/c1-33(2,40)17-38-15-20(14-37-38)18-10-25(35)32(26(36)11-18)44-27-9-7-24(34)31-23(27)6-8-28(31)43-21-4-5-22-19(12-30(39)41-3)16-42-29(22)13-21/h4-5,7,9-11,13-15,19,28,40H,6,8,12,16-17H2,1-3H3/t19-,28-/m1/s1
InChIKeyZNZFHSMPUIRSPA-WHLCRQNOSA-N
XLogP6.64
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.61
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]acetate?
The IUPAC name of methyl 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]acetate (CID 86722120) is methyl 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]acetate.
What is the SMILES notation for methyl 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]acetate?
The canonical SMILES for methyl 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]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5c(F)cc(-c6cnn(CC(C)(C)O)c6)cc5F)ccc(F)c43)ccc21.
What is the InChIKey of methyl 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]acetate?
The InChIKey is ZNZFHSMPUIRSPA-WHLCRQNOSA-N. The full InChI is InChI=1S/C33H31F3N2O6/c1-33(2,40)17-38-15-20(14-37-38)18-10-25(35)32(26(36)11-18)44-27-9-7-24(34)31-23(27)6-8-28(31)43-21-4-5-22-19(12-30(39)41-3)16-42-29(22)13-21/h4-5,7,9-11,13-15,19,28,40H,6,8,12,16-17H2,1-3H3/t19-,28-/m1/s1.
What are the key properties of methyl 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]acetate?
methyl 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]acetate has a molecular weight of 608.61 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]acetate is sourced from PubChem (CID 86722120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).