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

C27H27FN8O2 — CID 121366456

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

N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 121366456) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 121366456
• Molecular Formula: C27H27FN8O2
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide
• SMILES: COCc1nc(C(=O)NCc2ccc3c(N)nccc3c2C)nn1Cc1ccc(Cn2cc(F)cn2)cc1
• InChI: InChI=1S/C27H27FN8O2/c1-17-20(7-8-23-22(17)9-10-30-25(23)29)11-31-27(37)26-33-24(16-38-2)36(34-26)14-19-5-3-18(4-6-19)13-35-15-21(28)12-32-35/h3-10,12,15H,11,13-14,16H2,1-2H3,(H2,29,30)(H,31,37)
• InChIKey: DDELDPWFMMUZJF-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 125.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide (CID 121366456) is N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide is COCc1nc(C(=O)NCc2ccc3c(N)nccc3c2C)nn1Cc1ccc(Cn2cc(F)cn2)cc1.

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

The InChIKey is DDELDPWFMMUZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O2/c1-17-20(7-8-23-22(17)9-10-30-25(23)29)11-31-27(37)26-33-24(16-38-2)36(34-26)14-19-5-3-18(4-6-19)13-35-15-21(28)12-32-35/h3-10,12,15H,11,13-14,16H2,1-2H3,(H2,29,30)(H,31,37).

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

N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 121366456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).