3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C28H24FN5O — CID 59534940

About 3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59534940) has the molecular formula C28H24FN5O and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
• PubChem CID: 59534940
• Molecular Formula: C28H24FN5O
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.20
• IUPAC Name: 3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2cc(NC3CCN(C(=O)Cc4cccc(F)n4)CC3)c3cnccc3c2)c1
• InChI: InChI=1S/C28H24FN5O/c29-27-6-2-5-24(33-27)16-28(35)34-11-8-23(9-12-34)32-26-15-22(14-21-7-10-31-18-25(21)26)20-4-1-3-19(13-20)17-30/h1-7,10,13-15,18,23,32H,8-9,11-12,16H2
• InChIKey: XLHYJTIGWGVCGQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?

The IUPAC name of 3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 59534940) is 3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

What is the SMILES notation for 3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?

The canonical SMILES for 3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is N#Cc1cccc(-c2cc(NC3CCN(C(=O)Cc4cccc(F)n4)CC3)c3cnccc3c2)c1.

What is the InChIKey of 3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?

The InChIKey is XLHYJTIGWGVCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O/c29-27-6-2-5-24(33-27)16-28(35)34-11-8-23(9-12-34)32-26-15-22(14-21-7-10-31-18-25(21)26)20-4-1-3-19(13-20)17-30/h1-7,10,13-15,18,23,32H,8-9,11-12,16H2.

What are the key properties of 3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?

3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 465.53 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59534940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).