N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C24H23F3N8O — CID 86342886

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4cnc(N5CCCC5)cn4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C24H23F3N8O/c25-24(26,27)21-19(23(36)32-10-15-3-4-18-16(9-15)5-6-29-22(18)28)14-35(33-21)13-17-11-31-20(12-30-17)34-7-1-2-8-34/h3-6,9,11-12,14H,1-2,7-8,10,13H2,(H2,28,29)(H,32,36)
InChIKeyGTQYYNKRYLNCBH-UHFFFAOYSA-N
MW496.50 g/mol
LogP3.40
Rot. Bonds6

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86342886) has the molecular formula C24H23F3N8O and a molecular weight of 496.50 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86342886
Molecular FormulaC24H23F3N8O
Molecular Weight496.50 g/mol
Exact Mass496.19
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4cnc(N5CCCC5)cn4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C24H23F3N8O/c25-24(26,27)21-19(23(36)32-10-15-3-4-18-16(9-15)5-6-29-22(18)28)14-35(33-21)13-17-11-31-20(12-30-17)34-7-1-2-8-34/h3-6,9,11-12,14H,1-2,7-8,10,13H2,(H2,28,29)(H,32,36)
InChIKeyGTQYYNKRYLNCBH-UHFFFAOYSA-N
XLogP3.40
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86342886) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4cnc(N5CCCC5)cn4)nc3C(F)(F)F)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GTQYYNKRYLNCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O/c25-24(26,27)21-19(23(36)32-10-15-3-4-18-16(9-15)5-6-29-22(18)28)14-35(33-21)13-17-11-31-20(12-30-17)34-7-1-2-8-34/h3-6,9,11-12,14H,1-2,7-8,10,13H2,(H2,28,29)(H,32,36).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 496.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86342886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).