N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide

C25H22FN5O2 — CID 171089600

About N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide

N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide (PubChem CID 171089600) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide
• PubChem CID: 171089600
• Molecular Formula: C25H22FN5O2
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.18
• IUPAC Name: N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide
• SMILES: Cc1cc2c(N)nccc2c(C)c1CNC(=O)c1cnn(Cc2cc3cc(F)ccc3o2)c1
• InChI: InChI=1S/C25H22FN5O2/c1-14-7-21-20(5-6-28-24(21)27)15(2)22(14)11-29-25(32)17-10-30-31(12-17)13-19-9-16-8-18(26)3-4-23(16)33-19/h3-10,12H,11,13H2,1-2H3,(H2,27,28)(H,29,32)
• InChIKey: YMUDGPQHVJIWNM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 98.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide (CID 171089600) is N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide is Cc1cc2c(N)nccc2c(C)c1CNC(=O)c1cnn(Cc2cc3cc(F)ccc3o2)c1.

What is the InChIKey of N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide?

The InChIKey is YMUDGPQHVJIWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-14-7-21-20(5-6-28-24(21)27)15(2)22(14)11-29-25(32)17-10-30-31(12-17)13-19-9-16-8-18(26)3-4-23(16)33-19/h3-10,12H,11,13H2,1-2H3,(H2,27,28)(H,29,32).

What are the key properties of N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide?

N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 171089600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).