N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine

C23H15F3N4 — CID 10179350

IUPACN-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESFC(F)(F)c1ccccc1-c1cc2ccccc2c(Nc2n[nH]c3ccccc23)n1
InChIInChI=1S/C23H15F3N4/c24-23(25,26)18-11-5-3-9-16(18)20-13-14-7-1-2-8-15(14)21(27-20)28-22-17-10-4-6-12-19(17)29-30-22/h1-13H,(H2,27,28,29,30)
InChIKeyQXXLSAXGMDCZNG-UHFFFAOYSA-N
MW404.40 g/mol
LogP6.54
Rot. Bonds3

About N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine

N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine (PubChem CID 10179350) has the molecular formula C23H15F3N4 and a molecular weight of 404.40 g/mol. Its IUPAC name is N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine
PubChem CID10179350
Molecular FormulaC23H15F3N4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC NameN-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESFC(F)(F)c1ccccc1-c1cc2ccccc2c(Nc2n[nH]c3ccccc23)n1
InChIInChI=1S/C23H15F3N4/c24-23(25,26)18-11-5-3-9-16(18)20-13-14-7-1-2-8-15(14)21(27-20)28-22-17-10-4-6-12-19(17)29-30-22/h1-13H,(H2,27,28,29,30)
InChIKeyQXXLSAXGMDCZNG-UHFFFAOYSA-N
XLogP6.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.40
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The IUPAC name of N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine (CID 10179350) is N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine.
What is the SMILES notation for N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The canonical SMILES for N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine is FC(F)(F)c1ccccc1-c1cc2ccccc2c(Nc2n[nH]c3ccccc23)n1.
What is the InChIKey of N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The InChIKey is QXXLSAXGMDCZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4/c24-23(25,26)18-11-5-3-9-16(18)20-13-14-7-1-2-8-15(14)21(27-20)28-22-17-10-4-6-12-19(17)29-30-22/h1-13H,(H2,27,28,29,30).
What are the key properties of N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine?
N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine has a molecular weight of 404.40 g/mol, XLogP of 6.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 10179350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).