3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile

C31H32FN5 — CID 166518872

About 3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile

3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile (PubChem CID 166518872) has the molecular formula C31H32FN5 and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile.

Molecular Properties

• Compound Name: 3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile
• PubChem CID: 166518872
• Molecular Formula: C31H32FN5
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.26
• IUPAC Name: 3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile
• SMILES: Cc1cc(-c2n[nH]c3cc(C#N)c(-c4c(C)cc(C5CCCCN5)cc4F)cc23)cc2c1CCN(C)C2
• InChI: InChI=1S/C31H32FN5/c1-18-10-21(12-23-17-37(3)9-7-24(18)23)31-26-15-25(22(16-33)14-29(26)35-36-31)30-19(2)11-20(13-27(30)32)28-6-4-5-8-34-28/h10-15,28,34H,4-9,17H2,1-3H3,(H,35,36)
• InChIKey: MORBYFFUIBVBBF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 67.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile?

The IUPAC name of 3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile (CID 166518872) is 3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile.

What is the SMILES notation for 3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile?

The canonical SMILES for 3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile is Cc1cc(-c2n[nH]c3cc(C#N)c(-c4c(C)cc(C5CCCCN5)cc4F)cc23)cc2c1CCN(C)C2.

What is the InChIKey of 3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile?

The InChIKey is MORBYFFUIBVBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5/c1-18-10-21(12-23-17-37(3)9-7-24(18)23)31-26-15-25(22(16-33)14-29(26)35-36-31)30-19(2)11-20(13-27(30)32)28-6-4-5-8-34-28/h10-15,28,34H,4-9,17H2,1-3H3,(H,35,36).

What are the key properties of 3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile?

3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile has a molecular weight of 493.63 g/mol, XLogP of 6.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile is sourced from PubChem (CID 166518872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).