5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid

C25H23F4N3O3 — CID 135150713

IUPAC5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid
SMILESCC(C)Cn1cc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H23F4N3O3/c1-14(2)12-32-13-15(11-30-32)18-5-4-17(10-19(18)22(33)34)31-23(35)24(7-8-24)20-6-3-16(9-21(20)26)25(27,28)29/h3-6,9-11,13-14H,7-8,12H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyQRGFERMURJOVJX-UHFFFAOYSA-N
MW489.47 g/mol
LogP5.73
Rot. Bonds7

About 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid

5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid (PubChem CID 135150713) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid
PubChem CID135150713
Molecular FormulaC25H23F4N3O3
Molecular Weight489.47 g/mol
Exact Mass489.17
IUPAC Name5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid
SMILESCC(C)Cn1cc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H23F4N3O3/c1-14(2)12-32-13-15(11-30-32)18-5-4-17(10-19(18)22(33)34)31-23(35)24(7-8-24)20-6-3-16(9-21(20)26)25(27,28)29/h3-6,9-11,13-14H,7-8,12H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyQRGFERMURJOVJX-UHFFFAOYSA-N
XLogP5.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic 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 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid?
The IUPAC name of 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid (CID 135150713) is 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid?
The canonical SMILES for 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid is CC(C)Cn1cc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1.
What is the InChIKey of 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid?
The InChIKey is QRGFERMURJOVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c1-14(2)12-32-13-15(11-30-32)18-5-4-17(10-19(18)22(33)34)31-23(35)24(7-8-24)20-6-3-16(9-21(20)26)25(27,28)29/h3-6,9-11,13-14H,7-8,12H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid?
5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid has a molecular weight of 489.47 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 135150713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).