N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine

C23H17BrF3N3 — CID 10299002

IUPACN-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine
SMILESFC(F)(F)c1cc(Br)cc(Nc2ncc(CCc3cccnc3)c3ccccc23)c1
InChIInChI=1S/C23H17BrF3N3/c24-18-10-17(23(25,26)27)11-19(12-18)30-22-21-6-2-1-5-20(21)16(14-29-22)8-7-15-4-3-9-28-13-15/h1-6,9-14H,7-8H2,(H,29,30)
InChIKeyFYRKUVMYLRQGIB-UHFFFAOYSA-N
MW472.31 g/mol
LogP6.94
Rot. Bonds5

About N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine

N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine (PubChem CID 10299002) has the molecular formula C23H17BrF3N3 and a molecular weight of 472.31 g/mol. Its IUPAC name is N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine
PubChem CID10299002
Molecular FormulaC23H17BrF3N3
Molecular Weight472.31 g/mol
Exact Mass471.06
IUPAC NameN-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine
SMILESFC(F)(F)c1cc(Br)cc(Nc2ncc(CCc3cccnc3)c3ccccc23)c1
InChIInChI=1S/C23H17BrF3N3/c24-18-10-17(23(25,26)27)11-19(12-18)30-22-21-6-2-1-5-20(21)16(14-29-22)8-7-15-4-3-9-28-13-15/h1-6,9-14H,7-8H2,(H,29,30)
InChIKeyFYRKUVMYLRQGIB-UHFFFAOYSA-N
XLogP6.94
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.31
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine?
The IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine (CID 10299002) is N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine.
What is the SMILES notation for N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine?
The canonical SMILES for N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine is FC(F)(F)c1cc(Br)cc(Nc2ncc(CCc3cccnc3)c3ccccc23)c1.
What is the InChIKey of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine?
The InChIKey is FYRKUVMYLRQGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N3/c24-18-10-17(23(25,26)27)11-19(12-18)30-22-21-6-2-1-5-20(21)16(14-29-22)8-7-15-4-3-9-28-13-15/h1-6,9-14H,7-8H2,(H,29,30).
What are the key properties of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine?
N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine has a molecular weight of 472.31 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine is sourced from PubChem (CID 10299002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).