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

C31H38F3N5O — CID 161359265

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

2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone (PubChem CID 161359265) has the molecular formula C31H38F3N5O and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone
• PubChem CID: 161359265
• Molecular Formula: C31H38F3N5O
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.30
• IUPAC Name: 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone
• SMILES: Cn1ncc(-c2ccc3cnc(CC(=O)C4CCN(CC5(C(F)(F)F)CC5)CC4)cc3c2)c1CN1CCCCC1
• InChI: InChI=1S/C31H38F3N5O/c1-37-28(20-38-11-3-2-4-12-38)27(19-36-37)23-5-6-24-18-35-26(16-25(24)15-23)17-29(40)22-7-13-39(14-8-22)21-30(9-10-30)31(32,33)34/h5-6,15-16,18-19,22H,2-4,7-14,17,20-21H2,1H3
• InChIKey: VOYNSAQJTCNQSR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone (CID 161359265) is 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone.

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

The canonical SMILES for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)C4CCN(CC5(C(F)(F)F)CC5)CC4)cc3c2)c1CN1CCCCC1.

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

The InChIKey is VOYNSAQJTCNQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O/c1-37-28(20-38-11-3-2-4-12-38)27(19-36-37)23-5-6-24-18-35-26(16-25(24)15-23)17-29(40)22-7-13-39(14-8-22)21-30(9-10-30)31(32,33)34/h5-6,15-16,18-19,22H,2-4,7-14,17,20-21H2,1H3.

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

2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone has a molecular weight of 553.67 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 161359265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).