2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid

C22H17F3N2O3S — CID 10366272

IUPAC2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1CSc1ccc2c(CC(=O)O)coc2c1
InChIInChI=1S/C22H17F3N2O3S/c1-13-15(10-27(26-13)17-4-2-16(3-5-17)22(23,24)25)12-31-18-6-7-19-14(8-21(28)29)11-30-20(19)9-18/h2-7,9-11H,8,12H2,1H3,(H,28,29)
InChIKeySFILFMLFWOJGLF-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.87
Rot. Bonds6

About 2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid

2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid (PubChem CID 10366272) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid
PubChem CID10366272
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1CSc1ccc2c(CC(=O)O)coc2c1
InChIInChI=1S/C22H17F3N2O3S/c1-13-15(10-27(26-13)17-4-2-16(3-5-17)22(23,24)25)12-31-18-6-7-19-14(8-21(28)29)11-30-20(19)9-18/h2-7,9-11H,8,12H2,1H3,(H,28,29)
InChIKeySFILFMLFWOJGLF-UHFFFAOYSA-N
XLogP5.87
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid (CID 10366272) is 2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1CSc1ccc2c(CC(=O)O)coc2c1.
What is the InChIKey of 2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid?
The InChIKey is SFILFMLFWOJGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-13-15(10-27(26-13)17-4-2-16(3-5-17)22(23,24)25)12-31-18-6-7-19-14(8-21(28)29)11-30-20(19)9-18/h2-7,9-11H,8,12H2,1H3,(H,28,29).
What are the key properties of 2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid has a molecular weight of 446.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 10366272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).