1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C22H24F4N8O3 — CID 118640976

About 1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640976) has the molecular formula C22H24F4N8O3 and a molecular weight of 524.48 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
• PubChem CID: 118640976
• Molecular Formula: C22H24F4N8O3
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.19
• IUPAC Name: 1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
• SMILES: CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC(C)C(F)(F)F)ccn3)nn2)nn1
• InChI: InChI=1S/C22H24F4N8O3/c1-13(22(24,25)26)37-17-7-8-28-16(9-17)10-20(35)29-19-6-5-15(30-32-19)4-3-14(23)11-34-12-18(31-33-34)21(36)27-2/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,27,36)(H,29,32,35)
• InChIKey: YARHNTKONKGJRM-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640976) is 1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC(C)C(F)(F)F)ccn3)nn2)nn1.

What is the InChIKey of 1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?

The InChIKey is YARHNTKONKGJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N8O3/c1-13(22(24,25)26)37-17-7-8-28-16(9-17)10-20(35)29-19-6-5-15(30-32-19)4-3-14(23)11-34-12-18(31-33-34)21(36)27-2/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,27,36)(H,29,32,35).

What are the key properties of 1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?

1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 524.48 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).