N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide

C23H15F3N4O3 — CID 2313933

IUPACN-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide
SMILESO=C(NN=Cc1c(O)n(-c2ccccc2C(F)(F)F)c(=O)c2ccccc12)c1cccnc1
InChIInChI=1S/C23H15F3N4O3/c24-23(25,26)18-9-3-4-10-19(18)30-21(32)16-8-2-1-7-15(16)17(22(30)33)13-28-29-20(31)14-6-5-11-27-12-14/h1-13,33H,(H,29,31)
InChIKeyFQFHTZABFRBKJI-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.87
Rot. Bonds4

About N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide

N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide (PubChem CID 2313933) has the molecular formula C23H15F3N4O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide
PubChem CID2313933
Molecular FormulaC23H15F3N4O3
Molecular Weight452.39 g/mol
Exact Mass452.11
IUPAC NameN-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide
SMILESO=C(NN=Cc1c(O)n(-c2ccccc2C(F)(F)F)c(=O)c2ccccc12)c1cccnc1
InChIInChI=1S/C23H15F3N4O3/c24-23(25,26)18-9-3-4-10-19(18)30-21(32)16-8-2-1-7-15(16)17(22(30)33)13-28-29-20(31)14-6-5-11-27-12-14/h1-13,33H,(H,29,31)
InChIKeyFQFHTZABFRBKJI-UHFFFAOYSA-N
XLogP3.87
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide 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

4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 5113602
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide
CID 135519928
N-[(E)-[6-hydroxy-1-(2-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-3-carboxamide
CID 135716465
N-[(E)-[1-(2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-3-carboxamide
CID 135684719
N-[(E)-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]pyridine-3-carboxamide
CID 135733865
4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2312209
3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 135466019
4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2310288
3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide
CID 135709405
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
CID 4661141
N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-3-carboxamide
CID 5030378
4-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320257

Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide (CID 2313933) is N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide is O=C(NN=Cc1c(O)n(-c2ccccc2C(F)(F)F)c(=O)c2ccccc12)c1cccnc1.
What is the InChIKey of N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is FQFHTZABFRBKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O3/c24-23(25,26)18-9-3-4-10-19(18)30-21(32)16-8-2-1-7-15(16)17(22(30)33)13-28-29-20(31)14-6-5-11-27-12-14/h1-13,33H,(H,29,31).
What are the key properties of N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide?
N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 452.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 2313933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).