3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H12BrF3N6O2 — CID 176540822

IUPAC3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2cnc3ccnc(Br)c3c2)nn(-c2cccc3c2C=CNC3=C=O)c1C(F)(F)F
InChIInChI=1S/C23H12BrF3N6O2/c24-21-14-8-11(9-31-15(14)5-7-30-21)19-18(22(28)35)20(23(25,26)27)33(32-19)17-3-1-2-12-13(17)4-6-29-16(12)10-34/h1-9,29H,(H2,28,35)
InChIKeyZPUWHMNGWKZLDX-UHFFFAOYSA-N
MW541.29 g/mol
LogP4.11
Rot. Bonds3

About 3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 176540822) has the molecular formula C23H12BrF3N6O2 and a molecular weight of 541.29 g/mol. Its IUPAC name is 3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID176540822
Molecular FormulaC23H12BrF3N6O2
Molecular Weight541.29 g/mol
Exact Mass540.02
IUPAC Name3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2cnc3ccnc(Br)c3c2)nn(-c2cccc3c2C=CNC3=C=O)c1C(F)(F)F
InChIInChI=1S/C23H12BrF3N6O2/c24-21-14-8-11(9-31-15(14)5-7-30-21)19-18(22(28)35)20(23(25,26)27)33(32-19)17-3-1-2-12-13(17)4-6-29-16(12)10-34/h1-9,29H,(H2,28,35)
InChIKeyZPUWHMNGWKZLDX-UHFFFAOYSA-N
XLogP4.11
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.29
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 176540822) is 3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is NC(=O)c1c(-c2cnc3ccnc(Br)c3c2)nn(-c2cccc3c2C=CNC3=C=O)c1C(F)(F)F.
What is the InChIKey of 3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZPUWHMNGWKZLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrF3N6O2/c24-21-14-8-11(9-31-15(14)5-7-30-21)19-18(22(28)35)20(23(25,26)27)33(32-19)17-3-1-2-12-13(17)4-6-29-16(12)10-34/h1-9,29H,(H2,28,35).
What are the key properties of 3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 541.29 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 176540822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).