3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine

C21H21BrClFN4O — CID 118644916

About 3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine

3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 118644916) has the molecular formula C21H21BrClFN4O and a molecular weight of 479.78 g/mol. Its IUPAC name is 3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: 3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 118644916
• Molecular Formula: C21H21BrClFN4O
• Molecular Weight: 479.78 g/mol
• Exact Mass: 478.06
• IUPAC Name: 3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: Fc1ccc(CN2CCCC(Oc3cc4nnc(Br)n4cc3C3CC3)C2)c(Cl)c1
• InChI: InChI=1S/C21H21BrClFN4O/c22-21-26-25-20-9-19(17(12-28(20)21)13-3-4-13)29-16-2-1-7-27(11-16)10-14-5-6-15(24)8-18(14)23/h5-6,8-9,12-13,16H,1-4,7,10-11H2
• InChIKey: GJVKWOKYDHWMTK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 42.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.78
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine (CID 118644916) is 3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine is Fc1ccc(CN2CCCC(Oc3cc4nnc(Br)n4cc3C3CC3)C2)c(Cl)c1.

What is the InChIKey of 3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is GJVKWOKYDHWMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClFN4O/c22-21-26-25-20-9-19(17(12-28(20)21)13-3-4-13)29-16-2-1-7-27(11-16)10-14-5-6-15(24)8-18(14)23/h5-6,8-9,12-13,16H,1-4,7,10-11H2.

What are the key properties of 3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine?

3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 479.78 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-7-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 118644916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).