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

C22H16F4N4O2 — CID 164572181

IUPAC3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
SMILESCNC(=O)c1cc(F)cc(Cn2ccc3cc(-c4cn[nH]c4C(F)(F)F)ccc3c2=O)c1
InChIInChI=1S/C22H16F4N4O2/c1-27-20(31)15-6-12(7-16(23)9-15)11-30-5-4-14-8-13(2-3-17(14)21(30)32)18-10-28-29-19(18)22(24,25)26/h2-10H,11H2,1H3,(H,27,31)(H,28,29)
InChIKeyOCMZUTUUYBFIFC-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.96
Rot. Bonds4

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

3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide (PubChem CID 164572181) has the molecular formula C22H16F4N4O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is 3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
PubChem CID164572181
Molecular FormulaC22H16F4N4O2
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC Name3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
SMILESCNC(=O)c1cc(F)cc(Cn2ccc3cc(-c4cn[nH]c4C(F)(F)F)ccc3c2=O)c1
InChIInChI=1S/C22H16F4N4O2/c1-27-20(31)15-6-12(7-16(23)9-15)11-30-5-4-14-8-13(2-3-17(14)21(30)32)18-10-28-29-19(18)22(24,25)26/h2-10H,11H2,1H3,(H,27,31)(H,28,29)
InChIKeyOCMZUTUUYBFIFC-UHFFFAOYSA-N
XLogP3.96
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.96
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-[(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
6-(3-aminopropyl)-4-(4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443544

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide (CID 164572181) is 3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide is CNC(=O)c1cc(F)cc(Cn2ccc3cc(-c4cn[nH]c4C(F)(F)F)ccc3c2=O)c1.
What is the InChIKey of 3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide?
The InChIKey is OCMZUTUUYBFIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O2/c1-27-20(31)15-6-12(7-16(23)9-15)11-30-5-4-14-8-13(2-3-17(14)21(30)32)18-10-28-29-19(18)22(24,25)26/h2-10H,11H2,1H3,(H,27,31)(H,28,29).
What are the key properties of 3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide?
3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide has a molecular weight of 444.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-5-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide is sourced from PubChem (CID 164572181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).