2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid

C17H14BrF2NO5S — CID 122506200

IUPAC2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(Oc2cncc(Br)c2)c2c1[C@H](CC(=O)O)[C@H](F)[C@@H]2F
InChIInChI=1S/C17H14BrF2NO5S/c1-27(24,25)12-3-2-11(26-9-4-8(18)6-21-7-9)15-14(12)10(5-13(22)23)16(19)17(15)20/h2-4,6-7,10,16-17H,5H2,1H3,(H,22,23)/t10-,16-,17+/m0/s1
InChIKeyRZZVHDCYVINWDQ-PZDALLCQSA-N
MW462.27 g/mol
LogP3.96
Rot. Bonds5

About 2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 122506200) has the molecular formula C17H14BrF2NO5S and a molecular weight of 462.27 g/mol. Its IUPAC name is 2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID122506200
Molecular FormulaC17H14BrF2NO5S
Molecular Weight462.27 g/mol
Exact Mass460.97
IUPAC Name2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(Oc2cncc(Br)c2)c2c1[C@H](CC(=O)O)[C@H](F)[C@@H]2F
InChIInChI=1S/C17H14BrF2NO5S/c1-27(24,25)12-3-2-11(26-9-4-8(18)6-21-7-9)15-14(12)10(5-13(22)23)16(19)17(15)20/h2-4,6-7,10,16-17H,5H2,1H3,(H,22,23)/t10-,16-,17+/m0/s1
InChIKeyRZZVHDCYVINWDQ-PZDALLCQSA-N
XLogP3.96
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 122506200) is 2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid is CS(=O)(=O)c1ccc(Oc2cncc(Br)c2)c2c1[C@H](CC(=O)O)[C@H](F)[C@@H]2F.
What is the InChIKey of 2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is RZZVHDCYVINWDQ-PZDALLCQSA-N. The full InChI is InChI=1S/C17H14BrF2NO5S/c1-27(24,25)12-3-2-11(26-9-4-8(18)6-21-7-9)15-14(12)10(5-13(22)23)16(19)17(15)20/h2-4,6-7,10,16-17H,5H2,1H3,(H,22,23)/t10-,16-,17+/m0/s1.
What are the key properties of 2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 462.27 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R)-4-[(5-bromo-3-pyridinyl)oxy]-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 122506200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).