6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine

C21H14BrClFN3 — CID 135127765

IUPAC6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine
SMILESCc1c(-c2cccnc2)nc(Nc2ccc(F)c(Cl)c2)c2ccc(Br)cc12
InChIInChI=1S/C21H14BrClFN3/c1-12-17-9-14(22)4-6-16(17)21(26-15-5-7-19(24)18(23)10-15)27-20(12)13-3-2-8-25-11-13/h2-11H,1H3,(H,26,27)
InChIKeyGPQGFFDCLVMIGV-UHFFFAOYSA-N
MW442.72 g/mol
LogP6.90
Rot. Bonds3

About 6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine

6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine (PubChem CID 135127765) has the molecular formula C21H14BrClFN3 and a molecular weight of 442.72 g/mol. Its IUPAC name is 6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine.

Molecular Properties

Compound Name6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine
PubChem CID135127765
Molecular FormulaC21H14BrClFN3
Molecular Weight442.72 g/mol
Exact Mass441.00
IUPAC Name6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine
SMILESCc1c(-c2cccnc2)nc(Nc2ccc(F)c(Cl)c2)c2ccc(Br)cc12
InChIInChI=1S/C21H14BrClFN3/c1-12-17-9-14(22)4-6-16(17)21(26-15-5-7-19(24)18(23)10-15)27-20(12)13-3-2-8-25-11-13/h2-11H,1H3,(H,26,27)
InChIKeyGPQGFFDCLVMIGV-UHFFFAOYSA-N
XLogP6.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.72
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine?
The IUPAC name of 6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine (CID 135127765) is 6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine.
What is the SMILES notation for 6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine?
The canonical SMILES for 6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine is Cc1c(-c2cccnc2)nc(Nc2ccc(F)c(Cl)c2)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine?
The InChIKey is GPQGFFDCLVMIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClFN3/c1-12-17-9-14(22)4-6-16(17)21(26-15-5-7-19(24)18(23)10-15)27-20(12)13-3-2-8-25-11-13/h2-11H,1H3,(H,26,27).
What are the key properties of 6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine?
6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine has a molecular weight of 442.72 g/mol, XLogP of 6.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine is sourced from PubChem (CID 135127765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).