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

C27H27FN8O2 — CID 121366302

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

N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 121366302) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 121366302
• Molecular Formula: C27H27FN8O2
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
• SMILES: COCc1nc(C(=O)NCc2ccc3c(N)nccc3c2F)nn1Cc1ccc(Cn2cc(C)cn2)cc1
• InChI: InChI=1S/C27H27FN8O2/c1-17-11-32-35(13-17)14-18-3-5-19(6-4-18)15-36-23(16-38-2)33-26(34-36)27(37)31-12-20-7-8-22-21(24(20)28)9-10-30-25(22)29/h3-11,13H,12,14-16H2,1-2H3,(H2,29,30)(H,31,37)
• InChIKey: AZQNRGOLMLLJTL-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-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide (CID 121366302) is N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide is COCc1nc(C(=O)NCc2ccc3c(N)nccc3c2F)nn1Cc1ccc(Cn2cc(C)cn2)cc1.

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

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

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

N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-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-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 121366302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).