N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide

C26H25FN8O2 — CID 121366507

About N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide

N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 121366507) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 121366507
• Molecular Formula: C26H25FN8O2
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
• SMILES: COc1c(CNC(=O)c2nc(C)n(Cc3ccc(Cn4cc(F)cn4)cc3)n2)ccc2c(N)nccc12
• InChI: InChI=1S/C26H25FN8O2/c1-16-32-25(26(36)30-11-19-7-8-22-21(23(19)37-2)9-10-29-24(22)28)33-35(16)14-18-5-3-17(4-6-18)13-34-15-20(27)12-31-34/h3-10,12,15H,11,13-14H2,1-2H3,(H2,28,29)(H,30,36)
• InChIKey: IILQJOCXWFKHDK-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 125.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 121366507) is N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide is COc1c(CNC(=O)c2nc(C)n(Cc3ccc(Cn4cc(F)cn4)cc3)n2)ccc2c(N)nccc12.

What is the InChIKey of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide?

The InChIKey is IILQJOCXWFKHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-16-32-25(26(36)30-11-19-7-8-22-21(23(19)37-2)9-10-29-24(22)28)33-35(16)14-18-5-3-17(4-6-18)13-34-15-20(27)12-31-34/h3-10,12,15H,11,13-14H2,1-2H3,(H2,28,29)(H,30,36).

What are the key properties of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide?

N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 121366507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).