N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine

C26H33F3N6OS — CID 178010479

About N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine

N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine (PubChem CID 178010479) has the molecular formula C26H33F3N6OS and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine.

Molecular Properties

• Compound Name: N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine
• PubChem CID: 178010479
• Molecular Formula: C26H33F3N6OS
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.24
• IUPAC Name: N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine
• SMILES: CSC1CCCN(C)C1.Cn1cc(C(=O)NC/C=C/c2cc3c(N)cccc3c(CC(F)(F)F)n2)cn1
• InChI: InChI=1S/C19H18F3N5O.C7H15NS/c1-27-11-12(10-25-27)18(28)24-7-3-4-13-8-15-14(5-2-6-16(15)23)17(26-13)9-19(20,21)22;1-8-5-3-4-7(6-8)9-2/h2-6,8,10-11H,7,9,23H2,1H3,(H,24,28);7H,3-6H2,1-2H3/b4-3+
• InChIKey: WEHKFHGQXGUOLV-BJILWQEISA-N
• XLogP: 4.54
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine?

The IUPAC name of N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine (CID 178010479) is N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine.

What is the SMILES notation for N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine?

The canonical SMILES for N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine is CSC1CCCN(C)C1.Cn1cc(C(=O)NC/C=C/c2cc3c(N)cccc3c(CC(F)(F)F)n2)cn1.

What is the InChIKey of N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine?

The InChIKey is WEHKFHGQXGUOLV-BJILWQEISA-N. The full InChI is InChI=1S/C19H18F3N5O.C7H15NS/c1-27-11-12(10-25-27)18(28)24-7-3-4-13-8-15-14(5-2-6-16(15)23)17(26-13)9-19(20,21)22;1-8-5-3-4-7(6-8)9-2/h2-6,8,10-11H,7,9,23H2,1H3,(H,24,28);7H,3-6H2,1-2H3/b4-3+;.

What are the key properties of N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine?

N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine has a molecular weight of 534.65 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[5-amino-1-(2,2,2-trifluoroethyl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide;1-methyl-3-methylsulfanylpiperidine is sourced from PubChem (CID 178010479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).