3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

C24H24F2N2O3 — CID 45381579

IUPAC3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)n(-c2ccc3c(c2)CCC3)n1
InChIInChI=1S/C24H24F2N2O3/c1-14(24(29)30)8-16-10-21(25)23(22(26)11-16)31-13-20-9-15(2)27-28(20)19-7-6-17-4-3-5-18(17)12-19/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,29,30)
InChIKeyHOGFNUGBVJSJCS-UHFFFAOYSA-N
MW426.46 g/mol
LogP4.79
Rot. Bonds7

About 3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 45381579) has the molecular formula C24H24F2N2O3 and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID45381579
Molecular FormulaC24H24F2N2O3
Molecular Weight426.46 g/mol
Exact Mass426.18
IUPAC Name3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)n(-c2ccc3c(c2)CCC3)n1
InChIInChI=1S/C24H24F2N2O3/c1-14(24(29)30)8-16-10-21(25)23(22(26)11-16)31-13-20-9-15(2)27-28(20)19-7-6-17-4-3-5-18(17)12-19/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,29,30)
InChIKeyHOGFNUGBVJSJCS-UHFFFAOYSA-N
XLogP4.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 45381579) is 3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is Cc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)n(-c2ccc3c(c2)CCC3)n1.
What is the InChIKey of 3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is HOGFNUGBVJSJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O3/c1-14(24(29)30)8-16-10-21(25)23(22(26)11-16)31-13-20-9-15(2)27-28(20)19-7-6-17-4-3-5-18(17)12-19/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 426.46 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 45381579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).