N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

C25H30F3N9O3 — CID 146527814

About N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 146527814) has the molecular formula C25H30F3N9O3 and a molecular weight of 561.57 g/mol. Its IUPAC name is N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
• PubChem CID: 146527814
• Molecular Formula: C25H30F3N9O3
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.24
• IUPAC Name: N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
• SMILES: CNC(=O)c1cn(CCCCc2ccc(NC(=O)CC3=CN(C4(C)C=C(OC(F)(F)F)C=CC4)CN3)nn2)nn1
• InChI: InChI=1S/C25H30F3N9O3/c1-24(10-5-7-19(13-24)40-25(26,27)28)36-14-18(30-16-36)12-22(38)31-21-9-8-17(32-34-21)6-3-4-11-37-15-20(33-35-37)23(39)29-2/h5,7-9,13-15,30H,3-4,6,10-12,16H2,1-2H3,(H,29,39)(H,31,34,38)
• InChIKey: BATXQQCSCJTECI-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 139.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 146527814) is N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)CC3=CN(C4(C)C=C(OC(F)(F)F)C=CC4)CN3)nn2)nn1.

What is the InChIKey of N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The InChIKey is BATXQQCSCJTECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N9O3/c1-24(10-5-7-19(13-24)40-25(26,27)28)36-14-18(30-16-36)12-22(38)31-21-9-8-17(32-34-21)6-3-4-11-37-15-20(33-35-37)23(39)29-2/h5,7-9,13-15,30H,3-4,6,10-12,16H2,1-2H3,(H,29,39)(H,31,34,38).

What are the key properties of N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?

N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 561.57 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[4-[6-[[2-[3-[1-methyl-3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2-dihydroimidazol-5-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 146527814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).