4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine

C22H16F3N3S — CID 71033914

IUPAC4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine
SMILESFC(F)(F)Sc1ccc(Nc2ncc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C22H16F3N3S/c23-22(24,25)29-18-7-5-17(6-8-18)28-21-20-4-2-1-3-19(20)16(14-27-21)13-15-9-11-26-12-10-15/h1-12,14H,13H2,(H,27,28)
InChIKeyPMEUKVKJYVXVIJ-UHFFFAOYSA-N
MW411.45 g/mol
LogP6.58
Rot. Bonds5

About 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine

4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine (PubChem CID 71033914) has the molecular formula C22H16F3N3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine
PubChem CID71033914
Molecular FormulaC22H16F3N3S
Molecular Weight411.45 g/mol
Exact Mass411.10
IUPAC Name4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine
SMILESFC(F)(F)Sc1ccc(Nc2ncc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C22H16F3N3S/c23-22(24,25)29-18-7-5-17(6-8-18)28-21-20-4-2-1-3-19(20)16(14-27-21)13-15-9-11-26-12-10-15/h1-12,14H,13H2,(H,27,28)
InChIKeyPMEUKVKJYVXVIJ-UHFFFAOYSA-N
XLogP6.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine?
The IUPAC name of 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine (CID 71033914) is 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine.
What is the SMILES notation for 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine?
The canonical SMILES for 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine is FC(F)(F)Sc1ccc(Nc2ncc(Cc3ccncc3)c3ccccc23)cc1.
What is the InChIKey of 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine?
The InChIKey is PMEUKVKJYVXVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3S/c23-22(24,25)29-18-7-5-17(6-8-18)28-21-20-4-2-1-3-19(20)16(14-27-21)13-15-9-11-26-12-10-15/h1-12,14H,13H2,(H,27,28).
What are the key properties of 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine?
4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine has a molecular weight of 411.45 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 71033914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).