1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid

C21H22F2N2O4 — CID 71626999

IUPAC1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid
SMILESCC(C)COc1ccc(OCC(F)F)cc1Cn1ncc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H22F2N2O4/c1-13(2)11-29-19-6-4-17(28-12-20(22)23)8-16(19)10-25-18-5-3-14(21(26)27)7-15(18)9-24-25/h3-9,13,20H,10-12H2,1-2H3,(H,26,27)
InChIKeyDFRHCQAHTLRJDZ-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.46
Rot. Bonds9

About 1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid

1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid (PubChem CID 71626999) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid
PubChem CID71626999
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid
SMILESCC(C)COc1ccc(OCC(F)F)cc1Cn1ncc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H22F2N2O4/c1-13(2)11-29-19-6-4-17(28-12-20(22)23)8-16(19)10-25-18-5-3-14(21(26)27)7-15(18)9-24-25/h3-9,13,20H,10-12H2,1-2H3,(H,26,27)
InChIKeyDFRHCQAHTLRJDZ-UHFFFAOYSA-N
XLogP4.46
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid?
The IUPAC name of 1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid (CID 71626999) is 1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid.
What is the SMILES notation for 1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid?
The canonical SMILES for 1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid is CC(C)COc1ccc(OCC(F)F)cc1Cn1ncc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid?
The InChIKey is DFRHCQAHTLRJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-13(2)11-29-19-6-4-17(28-12-20(22)23)8-16(19)10-25-18-5-3-14(21(26)27)7-15(18)9-24-25/h3-9,13,20H,10-12H2,1-2H3,(H,26,27).
What are the key properties of 1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid?
1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid has a molecular weight of 404.41 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,2-difluoroethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylic acid is sourced from PubChem (CID 71626999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).