6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid

C30H23F3N2O4S — CID 67528835

IUPAC6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1
InChIInChI=1S/C30H23F3N2O4S/c1-17-12-20(9-11-21(17)19-8-10-22-24(29(36)37)16-40-28(22)13-19)38-15-26-23(18-6-7-18)14-34-35(26)25-4-2-3-5-27(25)39-30(31,32)33/h2-5,8-14,16,18H,6-7,15H2,1H3,(H,36,37)
InChIKeyNJFBRLWAIDTQMG-UHFFFAOYSA-N
MW564.59 g/mol
LogP8.12
Rot. Bonds8

About 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid

6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid (PubChem CID 67528835) has the molecular formula C30H23F3N2O4S and a molecular weight of 564.59 g/mol. Its IUPAC name is 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
PubChem CID67528835
Molecular FormulaC30H23F3N2O4S
Molecular Weight564.59 g/mol
Exact Mass564.13
IUPAC Name6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1
InChIInChI=1S/C30H23F3N2O4S/c1-17-12-20(9-11-21(17)19-8-10-22-24(29(36)37)16-40-28(22)13-19)38-15-26-23(18-6-7-18)14-34-35(26)25-4-2-3-5-27(25)39-30(31,32)33/h2-5,8-14,16,18H,6-7,15H2,1H3,(H,36,37)
InChIKeyNJFBRLWAIDTQMG-UHFFFAOYSA-N
XLogP8.12
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid (CID 67528835) is 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid is Cc1cc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1.
What is the InChIKey of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?
The InChIKey is NJFBRLWAIDTQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O4S/c1-17-12-20(9-11-21(17)19-8-10-22-24(29(36)37)16-40-28(22)13-19)38-15-26-23(18-6-7-18)14-34-35(26)25-4-2-3-5-27(25)39-30(31,32)33/h2-5,8-14,16,18H,6-7,15H2,1H3,(H,36,37).
What are the key properties of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?
6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid has a molecular weight of 564.59 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 67528835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).