N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide

C22H17F3N4O2 — CID 164572469

IUPACN-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
SMILESCNC(=O)c1cccc(Cn2ccc3cc(-c4cn[nH]c4C(F)(F)F)ccc3c2=O)c1
InChIInChI=1S/C22H17F3N4O2/c1-26-20(30)16-4-2-3-13(9-16)12-29-8-7-15-10-14(5-6-17(15)21(29)31)18-11-27-28-19(18)22(23,24)25/h2-11H,12H2,1H3,(H,26,30)(H,27,28)
InChIKeyHMRNELLDCQBBTQ-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.82
Rot. Bonds4

About N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide

N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide (PubChem CID 164572469) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
PubChem CID164572469
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC NameN-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
SMILESCNC(=O)c1cccc(Cn2ccc3cc(-c4cn[nH]c4C(F)(F)F)ccc3c2=O)c1
InChIInChI=1S/C22H17F3N4O2/c1-26-20(30)16-4-2-3-13(9-16)12-29-8-7-15-10-14(5-6-17(15)21(29)31)18-11-27-28-19(18)22(23,24)25/h2-11H,12H2,1H3,(H,26,30)(H,27,28)
InChIKeyHMRNELLDCQBBTQ-UHFFFAOYSA-N
XLogP3.82
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[3-(1H-pyrazol-4-yl)benzoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 137632753
6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)benzo[h]isoquinolin-1(2H)-one
CID 15982356
6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 15982612
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
CID 24994152
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-fluoro-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995073
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995074
6-(2-aminoethyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443518
6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443519
6-(3-aminopropyl)-9-(1H-pyrazol-5-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443521
6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-vinylbenzo[h]isoquinolin-1(2H)-one
CID 44443536
6-(3-aminopropyl)-4-(2-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443539
6-(3-aminopropyl)-4-(3-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443542

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide?
The IUPAC name of N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide (CID 164572469) is N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide.
What is the SMILES notation for N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide?
The canonical SMILES for N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide is CNC(=O)c1cccc(Cn2ccc3cc(-c4cn[nH]c4C(F)(F)F)ccc3c2=O)c1.
What is the InChIKey of N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide?
The InChIKey is HMRNELLDCQBBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-26-20(30)16-4-2-3-13(9-16)12-29-8-7-15-10-14(5-6-17(15)21(29)31)18-11-27-28-19(18)22(23,24)25/h2-11H,12H2,1H3,(H,26,30)(H,27,28).
What are the key properties of N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide?
N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide has a molecular weight of 426.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide is sourced from PubChem (CID 164572469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).