N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine

C26H23F3N6O — CID 73388688

IUPACN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(CC(F)(F)F)c3)ccc2cn1
InChIInChI=1S/C26H23F3N6O/c1-16-30-13-23(34(16)2)18-6-7-22(24(9-18)36-3)33-25-10-20-8-17(4-5-19(20)11-31-25)21-12-32-35(14-21)15-26(27,28)29/h4-14H,15H2,1-3H3,(H,31,33)
InChIKeyGUNHNKBPONCFKH-UHFFFAOYSA-N
MW492.51 g/mol
LogP6.12
Rot. Bonds6

About N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine

N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine (PubChem CID 73388688) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine
PubChem CID73388688
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC NameN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(CC(F)(F)F)c3)ccc2cn1
InChIInChI=1S/C26H23F3N6O/c1-16-30-13-23(34(16)2)18-6-7-22(24(9-18)36-3)33-25-10-20-8-17(4-5-19(20)11-31-25)21-12-32-35(14-21)15-26(27,28)29/h4-14H,15H2,1-3H3,(H,31,33)
InChIKeyGUNHNKBPONCFKH-UHFFFAOYSA-N
XLogP6.12
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine?
The IUPAC name of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine (CID 73388688) is N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine.
What is the SMILES notation for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine?
The canonical SMILES for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine is COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(CC(F)(F)F)c3)ccc2cn1.
What is the InChIKey of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine?
The InChIKey is GUNHNKBPONCFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-16-30-13-23(34(16)2)18-6-7-22(24(9-18)36-3)33-25-10-20-8-17(4-5-19(20)11-31-25)21-12-32-35(14-21)15-26(27,28)29/h4-14H,15H2,1-3H3,(H,31,33).
What are the key properties of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine?
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine has a molecular weight of 492.51 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine is sourced from PubChem (CID 73388688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).