N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C25H23FN6O3 — CID 50783278

About N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 50783278) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• PubChem CID: 50783278
• Molecular Formula: C25H23FN6O3
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1
• InChI: InChI=1S/C25H23FN6O3/c26-19-4-2-1-3-18(19)24-29-28-22-7-8-23(30-32(22)24)31-11-9-17(10-12-31)25(33)27-14-16-5-6-20-21(13-16)35-15-34-20/h1-8,13,17H,9-12,14-15H2,(H,27,33)
• InChIKey: CHOFOXCTALHUDD-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 50783278) is N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The InChIKey is CHOFOXCTALHUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c26-19-4-2-1-3-18(19)24-29-28-22-7-8-23(30-32(22)24)31-11-9-17(10-12-31)25(33)27-14-16-5-6-20-21(13-16)35-15-34-20/h1-8,13,17H,9-12,14-15H2,(H,27,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 474.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 50783278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).