2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid

C25H21F3N2O3S — CID 68856994

IUPAC2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(OC(c2ccc(C(F)(F)F)cc2)c2cccc3cn[nH]c23)cc1)C(=O)O
InChIInChI=1S/C25H21F3N2O3S/c1-24(2,23(31)32)34-19-12-10-18(11-13-19)33-22(15-6-8-17(9-7-15)25(26,27)28)20-5-3-4-16-14-29-30-21(16)20/h3-14,22H,1-2H3,(H,29,30)(H,31,32)
InChIKeyBJVUJEYINPXSRH-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.71
Rot. Bonds7

About 2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 68856994) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID68856994
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC Name2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(OC(c2ccc(C(F)(F)F)cc2)c2cccc3cn[nH]c23)cc1)C(=O)O
InChIInChI=1S/C25H21F3N2O3S/c1-24(2,23(31)32)34-19-12-10-18(11-13-19)33-22(15-6-8-17(9-7-15)25(26,27)28)20-5-3-4-16-14-29-30-21(16)20/h3-14,22H,1-2H3,(H,29,30)(H,31,32)
InChIKeyBJVUJEYINPXSRH-UHFFFAOYSA-N
XLogP6.71
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid
CID 68858218
2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid
CID 91467452
2-anilino-N-(1H-indazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 46176221
methyl 2-amino-2-(1H-indazol-7-yl)acetate
CID 131276192
2-[4-[1H-indazol-6-ylmethoxy-[3-(trifluoromethyl)phenyl]methyl]phenoxy]-2-methylpropanoic acid
CID 90984112
1H-indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162334687
ethyl 2-hydroxy-2-(1H-indazol-7-yl)acetate
CID 117313880
2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid
CID 68838833
2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 146593687
CID 87618291
CID 87618291
[phenyl(pyridin-4-yl)methyl] 1H-indazole-7-carboxylate
CID 86863186
2-[4-[[4-(2,6-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 68589934

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid (CID 68856994) is 2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ccc(OC(c2ccc(C(F)(F)F)cc2)c2cccc3cn[nH]c23)cc1)C(=O)O.
What is the InChIKey of 2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is BJVUJEYINPXSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-24(2,23(31)32)34-19-12-10-18(11-13-19)33-22(15-6-8-17(9-7-15)25(26,27)28)20-5-3-4-16-14-29-30-21(16)20/h3-14,22H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 486.52 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1H-indazol-7-yl-[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 68856994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).