3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid

C28H19F3N4O3 — CID 130446727

IUPAC3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c3cnccc23)c1
InChIInChI=1S/C28H19F3N4O3/c29-28(30,31)25-24(16-34-35(25)20-7-2-1-3-8-20)26(36)33-14-19-9-10-21(22-11-12-32-15-23(19)22)17-5-4-6-18(13-17)27(37)38/h1-13,15-16H,14H2,(H,33,36)(H,37,38)
InChIKeyAWRMKPDKMRNVRO-UHFFFAOYSA-N
MW516.48 g/mol
LogP5.73
Rot. Bonds6

About 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid

3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid (PubChem CID 130446727) has the molecular formula C28H19F3N4O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid
PubChem CID130446727
Molecular FormulaC28H19F3N4O3
Molecular Weight516.48 g/mol
Exact Mass516.14
IUPAC Name3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c3cnccc23)c1
InChIInChI=1S/C28H19F3N4O3/c29-28(30,31)25-24(16-34-35(25)20-7-2-1-3-8-20)26(36)33-14-19-9-10-21(22-11-12-32-15-23(19)22)17-5-4-6-18(13-17)27(37)38/h1-13,15-16H,14H2,(H,33,36)(H,37,38)
InChIKeyAWRMKPDKMRNVRO-UHFFFAOYSA-N
XLogP5.73
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-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 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid?
The IUPAC name of 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid (CID 130446727) is 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid.
What is the SMILES notation for 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid?
The canonical SMILES for 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c3cnccc23)c1.
What is the InChIKey of 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid?
The InChIKey is AWRMKPDKMRNVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O3/c29-28(30,31)25-24(16-34-35(25)20-7-2-1-3-8-20)26(36)33-14-19-9-10-21(22-11-12-32-15-23(19)22)17-5-4-6-18(13-17)27(37)38/h1-13,15-16H,14H2,(H,33,36)(H,37,38).
What are the key properties of 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid?
3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid has a molecular weight of 516.48 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 130446727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).