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

C31H26F3N3O4 — CID 67527593

IUPAC6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
SMILESCc1cc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIInChI=1S/C31H26F3N3O4/c1-18-13-21(10-12-22(18)20-9-11-23-25(30(38)39)16-36(2)27(23)14-20)40-17-28-24(19-7-8-19)15-35-37(28)26-5-3-4-6-29(26)41-31(32,33)34/h3-6,9-16,19H,7-8,17H2,1-2H3,(H,38,39)
InChIKeyMLDRSSYHWKMAHD-UHFFFAOYSA-N
MW561.56 g/mol
LogP7.39
Rot. Bonds8

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

6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid (PubChem CID 67527593) has the molecular formula C31H26F3N3O4 and a molecular weight of 561.56 g/mol. Its IUPAC name is 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
PubChem CID67527593
Molecular FormulaC31H26F3N3O4
Molecular Weight561.56 g/mol
Exact Mass561.19
IUPAC Name6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
SMILESCc1cc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIInChI=1S/C31H26F3N3O4/c1-18-13-21(10-12-22(18)20-9-11-23-25(30(38)39)16-36(2)27(23)14-20)40-17-28-24(19-7-8-19)15-35-37(28)26-5-3-4-6-29(26)41-31(32,33)34/h3-6,9-16,19H,7-8,17H2,1-2H3,(H,38,39)
InChIKeyMLDRSSYHWKMAHD-UHFFFAOYSA-N
XLogP7.39
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid (CID 67527593) is 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid is Cc1cc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1.
What is the InChIKey of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The InChIKey is MLDRSSYHWKMAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O4/c1-18-13-21(10-12-22(18)20-9-11-23-25(30(38)39)16-36(2)27(23)14-20)40-17-28-24(19-7-8-19)15-35-37(28)26-5-3-4-6-29(26)41-31(32,33)34/h3-6,9-16,19H,7-8,17H2,1-2H3,(H,38,39).
What are the key properties of 6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
6-[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid has a molecular weight of 561.56 g/mol, XLogP of 7.39, 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-methylindole-3-carboxylic acid is sourced from PubChem (CID 67527593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).