1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C23H26F2N8O2 — CID 139460854

About 1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 139460854) has the molecular formula C23H26F2N8O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is 1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
• PubChem CID: 139460854
• Molecular Formula: C23H26F2N8O2
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.21
• IUPAC Name: 1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
• SMILES: CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(C(F)(F)C4CC4)ccn3)nn2)nn1
• InChI: InChI=1S/C23H26F2N8O2/c1-26-22(35)19-14-33(32-30-19)11-3-2-4-17-7-8-20(31-29-17)28-21(34)13-18-12-16(9-10-27-18)23(24,25)15-5-6-15/h7-10,12,14-15H,2-6,11,13H2,1H3,(H,26,35)(H,28,31,34)
• InChIKey: UAEOMWULKXJDKZ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 139460854) is 1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

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

The canonical SMILES for 1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(C(F)(F)C4CC4)ccn3)nn2)nn1.

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

The InChIKey is UAEOMWULKXJDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O2/c1-26-22(35)19-14-33(32-30-19)11-3-2-4-17-7-8-20(31-29-17)28-21(34)13-18-12-16(9-10-27-18)23(24,25)15-5-6-15/h7-10,12,14-15H,2-6,11,13H2,1H3,(H,26,35)(H,28,31,34).

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

1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 484.51 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 139460854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).