2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid

C24H19F3N2O3S — CID 91467452

IUPAC2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SC(c2cccc(C(F)(F)F)c2)c2cccc3cn[nH]c23)ccc1OCC(=O)O
InChIInChI=1S/C24H19F3N2O3S/c1-14-10-18(8-9-20(14)32-13-21(30)31)33-23(15-4-2-6-17(11-15)24(25,26)27)19-7-3-5-16-12-28-29-22(16)19/h2-12,23H,13H2,1H3,(H,28,29)(H,30,31)
InChIKeyPTEYYGGOTDVHSG-UHFFFAOYSA-N
MW472.49 g/mol
LogP6.24
Rot. Bonds7

About 2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 91467452) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID91467452
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SC(c2cccc(C(F)(F)F)c2)c2cccc3cn[nH]c23)ccc1OCC(=O)O
InChIInChI=1S/C24H19F3N2O3S/c1-14-10-18(8-9-20(14)32-13-21(30)31)33-23(15-4-2-6-17(11-15)24(25,26)27)19-7-3-5-16-12-28-29-22(16)19/h2-12,23H,13H2,1H3,(H,28,29)(H,30,31)
InChIKeyPTEYYGGOTDVHSG-UHFFFAOYSA-N
XLogP6.24
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid (CID 91467452) is 2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SC(c2cccc(C(F)(F)F)c2)c2cccc3cn[nH]c23)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is PTEYYGGOTDVHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c1-14-10-18(8-9-20(14)32-13-21(30)31)33-23(15-4-2-6-17(11-15)24(25,26)27)19-7-3-5-16-12-28-29-22(16)19/h2-12,23H,13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 472.49 g/mol, XLogP of 6.24, 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-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 91467452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).