1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

C27H27FN4O — CID 153123482

About 1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 153123482) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
• PubChem CID: 153123482
• Molecular Formula: C27H27FN4O
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.22
• IUPAC Name: 1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
• SMILES: Cn1ncc(-c2ccc3cnc(CC(=O)c4ccc(F)cc4)cc3c2)c1CN1CCCCC1
• InChI: InChI=1S/C27H27FN4O/c1-31-26(18-32-11-3-2-4-12-32)25(17-30-31)20-5-6-21-16-29-24(14-22(21)13-20)15-27(33)19-7-9-23(28)10-8-19/h5-10,13-14,16-17H,2-4,11-12,15,18H2,1H3
• InChIKey: VVIMEDZJPWSVRL-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?

The IUPAC name of 1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 153123482) is 1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

What is the SMILES notation for 1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?

The canonical SMILES for 1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)c4ccc(F)cc4)cc3c2)c1CN1CCCCC1.

What is the InChIKey of 1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?

The InChIKey is VVIMEDZJPWSVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-31-26(18-32-11-3-2-4-12-32)25(17-30-31)20-5-6-21-16-29-24(14-22(21)13-20)15-27(33)19-7-9-23(28)10-8-19/h5-10,13-14,16-17H,2-4,11-12,15,18H2,1H3.

What are the key properties of 1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?

1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 442.54 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 153123482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).