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

C30H25F3N2O4S — CID 24780373

IUPAC6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1
InChIInChI=1S/C30H25F3N2O4S/c1-17(2)23-14-34-35(25-6-4-5-7-27(25)39-30(31,32)33)26(23)15-38-20-9-11-21(18(3)12-20)19-8-10-22-24(29(36)37)16-40-28(22)13-19/h4-14,16-17H,15H2,1-3H3,(H,36,37)
InChIKeyMBCMEMRMRKGJNN-UHFFFAOYSA-N
MW566.60 g/mol
LogP8.36
Rot. Bonds8

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

6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid (PubChem CID 24780373) has the molecular formula C30H25F3N2O4S and a molecular weight of 566.60 g/mol. Its IUPAC name is 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
PubChem CID24780373
Molecular FormulaC30H25F3N2O4S
Molecular Weight566.60 g/mol
Exact Mass566.15
IUPAC Name6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1
InChIInChI=1S/C30H25F3N2O4S/c1-17(2)23-14-34-35(25-6-4-5-7-27(25)39-30(31,32)33)26(23)15-38-20-9-11-21(18(3)12-20)19-8-10-22-24(29(36)37)16-40-28(22)13-19/h4-14,16-17H,15H2,1-3H3,(H,36,37)
InChIKeyMBCMEMRMRKGJNN-UHFFFAOYSA-N
XLogP8.36
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid (CID 24780373) is 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1.
What is the InChIKey of 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?
The InChIKey is MBCMEMRMRKGJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O4S/c1-17(2)23-14-34-35(25-6-4-5-7-27(25)39-30(31,32)33)26(23)15-38-20-9-11-21(18(3)12-20)19-8-10-22-24(29(36)37)16-40-28(22)13-19/h4-14,16-17H,15H2,1-3H3,(H,36,37).
What are the key properties of 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?
6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid has a molecular weight of 566.60 g/mol, XLogP of 8.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 24780373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).