3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide

C28H21F3N4O3 — CID 164572597

IUPAC3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1[nH]ncc1-c1ccc2c(=O)n(Cc3cccc(C(=O)Nc4cccc(OC(F)(F)F)c4)c3)ccc2c1
InChIInChI=1S/C28H21F3N4O3/c1-17-25(15-32-34-17)19-8-9-24-20(13-19)10-11-35(27(24)37)16-18-4-2-5-21(12-18)26(36)33-22-6-3-7-23(14-22)38-28(29,30)31/h2-15H,16H2,1H3,(H,32,34)(H,33,36)
InChIKeyAMQGUXKHXNKCKQ-UHFFFAOYSA-N
MW518.50 g/mol
LogP5.90
Rot. Bonds6

About 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide

3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 164572597) has the molecular formula C28H21F3N4O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID164572597
Molecular FormulaC28H21F3N4O3
Molecular Weight518.50 g/mol
Exact Mass518.16
IUPAC Name3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1[nH]ncc1-c1ccc2c(=O)n(Cc3cccc(C(=O)Nc4cccc(OC(F)(F)F)c4)c3)ccc2c1
InChIInChI=1S/C28H21F3N4O3/c1-17-25(15-32-34-17)19-8-9-24-20(13-19)10-11-35(27(24)37)16-18-4-2-5-21(12-18)26(36)33-22-6-3-7-23(14-22)38-28(29,30)31/h2-15H,16H2,1H3,(H,32,34)(H,33,36)
InChIKeyAMQGUXKHXNKCKQ-UHFFFAOYSA-N
XLogP5.90
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
CID 167403795
2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one
CID 164572220
3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide
CID 167162428
2-oxo-N-pyridin-4-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 70804901
3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxo-2,7-naphthyridin-2-yl]methyl]-N-methylbenzamide
CID 164572101
3-(methanesulfonamido)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 25342351
3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
CID 59579585
3-[[6-(2-methylpyrazol-3-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide
CID 164572141
2,4-dioxo-1-propyl-N-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 46553706
3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
CID 164572244
3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 110499715
4-(pyrazol-1-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38209826

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 164572597) is 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide is Cc1[nH]ncc1-c1ccc2c(=O)n(Cc3cccc(C(=O)Nc4cccc(OC(F)(F)F)c4)c3)ccc2c1.
What is the InChIKey of 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is AMQGUXKHXNKCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O3/c1-17-25(15-32-34-17)19-8-9-24-20(13-19)10-11-35(27(24)37)16-18-4-2-5-21(12-18)26(36)33-22-6-3-7-23(14-22)38-28(29,30)31/h2-15H,16H2,1H3,(H,32,34)(H,33,36).
What are the key properties of 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 518.50 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 164572597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).