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

C30H25F3N2O4S — CID 67528868

IUPAC6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2cc(C(=O)O)sc2c1
InChIInChI=1S/C30H25F3N2O4S/c1-17(2)23-15-34-35(24-6-4-5-7-26(24)39-30(31,32)33)25(23)16-38-21-10-11-22(18(3)12-21)19-8-9-20-14-28(29(36)37)40-27(20)13-19/h4-15,17H,16H2,1-3H3,(H,36,37)
InChIKeySWIFFKCMSOUCOR-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-2-carboxylic acid

6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 67528868) 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-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid
PubChem CID67528868
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-2-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2cc(C(=O)O)sc2c1
InChIInChI=1S/C30H25F3N2O4S/c1-17(2)23-15-34-35(24-6-4-5-7-26(24)39-30(31,32)33)25(23)16-38-21-10-11-22(18(3)12-21)19-8-9-20-14-28(29(36)37)40-27(20)13-19/h4-15,17H,16H2,1-3H3,(H,36,37)
InChIKeySWIFFKCMSOUCOR-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-2-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-2-carboxylic acid (CID 67528868) is 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-2-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-2-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-2-carboxylic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2cc(C(=O)O)sc2c1.
What is the InChIKey of 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is SWIFFKCMSOUCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O4S/c1-17(2)23-15-34-35(24-6-4-5-7-26(24)39-30(31,32)33)25(23)16-38-21-10-11-22(18(3)12-21)19-8-9-20-14-28(29(36)37)40-27(20)13-19/h4-15,17H,16H2,1-3H3,(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-2-carboxylic acid?
6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-2-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-2-carboxylic acid is sourced from PubChem (CID 67528868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).