N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine

C23H18F4N4 — CID 10113234

IUPACN-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine
SMILESFc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)cc4c3CCCC4)c2c1
InChIInChI=1S/C23H18F4N4/c24-14-9-10-19-17(12-14)22(31-30-19)29-21-15-6-2-1-5-13(15)11-20(28-21)16-7-3-4-8-18(16)23(25,26)27/h3-4,7-12H,1-2,5-6H2,(H2,28,29,30,31)
InChIKeyWTEPBDJFPLCOQW-UHFFFAOYSA-N
MW426.42 g/mol
LogP6.41
Rot. Bonds3

About N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine

N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine (PubChem CID 10113234) has the molecular formula C23H18F4N4 and a molecular weight of 426.42 g/mol. Its IUPAC name is N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine.

Molecular Properties

Compound NameN-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine
PubChem CID10113234
Molecular FormulaC23H18F4N4
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC NameN-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine
SMILESFc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)cc4c3CCCC4)c2c1
InChIInChI=1S/C23H18F4N4/c24-14-9-10-19-17(12-14)22(31-30-19)29-21-15-6-2-1-5-13(15)11-20(28-21)16-7-3-4-8-18(16)23(25,26)27/h3-4,7-12H,1-2,5-6H2,(H2,28,29,30,31)
InChIKeyWTEPBDJFPLCOQW-UHFFFAOYSA-N
XLogP6.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.42
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine?
The IUPAC name of N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine (CID 10113234) is N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine.
What is the SMILES notation for N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine?
The canonical SMILES for N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine is Fc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)cc4c3CCCC4)c2c1.
What is the InChIKey of N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine?
The InChIKey is WTEPBDJFPLCOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4/c24-14-9-10-19-17(12-14)22(31-30-19)29-21-15-6-2-1-5-13(15)11-20(28-21)16-7-3-4-8-18(16)23(25,26)27/h3-4,7-12H,1-2,5-6H2,(H2,28,29,30,31).
What are the key properties of N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine?
N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine has a molecular weight of 426.42 g/mol, XLogP of 6.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1H-indazol-3-yl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-1-amine is sourced from PubChem (CID 10113234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).