1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

C26H24F3N7O — CID 53329699

About 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 53329699) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
• PubChem CID: 53329699
• Molecular Formula: C26H24F3N7O
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.20
• IUPAC Name: 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
• SMILES: Cn1nnc2c(C#N)nc(-c3ccc(OCCC4CCN(c5ccccn5)CC4)c(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C26H24F3N7O/c1-35-22-15-20(32-21(16-30)25(22)33-34-35)18-5-6-23(19(14-18)26(27,28)29)37-13-9-17-7-11-36(12-8-17)24-4-2-3-10-31-24/h2-6,10,14-15,17H,7-9,11-13H2,1H3
• InChIKey: CDJKUWKUDNQDHP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 92.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?

The IUPAC name of 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 53329699) is 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

What is the SMILES notation for 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?

The canonical SMILES for 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is Cn1nnc2c(C#N)nc(-c3ccc(OCCC4CCN(c5ccccn5)CC4)c(C(F)(F)F)c3)cc21.

What is the InChIKey of 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?

The InChIKey is CDJKUWKUDNQDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-35-22-15-20(32-21(16-30)25(22)33-34-35)18-5-6-23(19(14-18)26(27,28)29)37-13-9-17-7-11-36(12-8-17)24-4-2-3-10-31-24/h2-6,10,14-15,17H,7-9,11-13H2,1H3.

What are the key properties of 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?

1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 507.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-6-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 53329699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).