1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

C23H27FN8O3 — CID 118626796

About 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 118626796) has the molecular formula C23H27FN8O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
• PubChem CID: 118626796
• Molecular Formula: C23H27FN8O3
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.22
• IUPAC Name: 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
• SMILES: CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1
• InChI: InChI=1S/C23H27FN8O3/c1-25-23(34)20-14-32(31-29-20)13-15(24)5-6-16-7-8-21(30-28-16)27-22(33)12-17-11-19(9-10-26-17)35-18-3-2-4-18/h7-11,14-15,18H,2-6,12-13H2,1H3,(H,25,34)(H,27,30,33)
• InChIKey: FSPSNRJKBCEPED-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?

The IUPAC name of 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 118626796) is 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.

What is the SMILES notation for 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?

The canonical SMILES for 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1.

What is the InChIKey of 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?

The InChIKey is FSPSNRJKBCEPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O3/c1-25-23(34)20-14-32(31-29-20)13-15(24)5-6-16-7-8-21(30-28-16)27-22(33)12-17-11-19(9-10-26-17)35-18-3-2-4-18/h7-11,14-15,18H,2-6,12-13H2,1H3,(H,25,34)(H,27,30,33).

What are the key properties of 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?

1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 1.91, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118626796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).