5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide

C22H14F3N3O3 — CID 24812404

IUPAC5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(-c2cncc3ccccc23)c[nH]c1=O
InChIInChI=1S/C22H14F3N3O3/c23-22(24,25)31-16-7-5-15(6-8-16)28-21(30)18-9-14(11-27-20(18)29)19-12-26-10-13-3-1-2-4-17(13)19/h1-12H,(H,27,29)(H,28,30)
InChIKeyRTUHTBVGEZWHQE-UHFFFAOYSA-N
MW425.37 g/mol
LogP4.74
Rot. Bonds4

About 5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide

5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide (PubChem CID 24812404) has the molecular formula C22H14F3N3O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is 5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide
PubChem CID24812404
Molecular FormulaC22H14F3N3O3
Molecular Weight425.37 g/mol
Exact Mass425.10
IUPAC Name5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(-c2cncc3ccccc23)c[nH]c1=O
InChIInChI=1S/C22H14F3N3O3/c23-22(24,25)31-16-7-5-15(6-8-16)28-21(30)18-9-14(11-27-20(18)29)19-12-26-10-13-3-1-2-4-17(13)19/h1-12H,(H,27,29)(H,28,30)
InChIKeyRTUHTBVGEZWHQE-UHFFFAOYSA-N
XLogP4.74
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide (CID 24812404) is 5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(-c2cncc3ccccc23)c[nH]c1=O.
What is the InChIKey of 5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide?
The InChIKey is RTUHTBVGEZWHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O3/c23-22(24,25)31-16-7-5-15(6-8-16)28-21(30)18-9-14(11-27-20(18)29)19-12-26-10-13-3-1-2-4-17(13)19/h1-12H,(H,27,29)(H,28,30).
What are the key properties of 5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide?
5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide has a molecular weight of 425.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isoquinolin-4-yl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 24812404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).