1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide

C27H26F4N8O3 — CID 156541820

IUPAC1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCCc3ccc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)n1
InChIInChI=1S/C27H26F4N8O3/c1-17-5-4-7-20(33-17)15-32-26(41)23-16-39(38-36-23)12-3-2-6-19-8-11-24(37-35-19)34-25(40)14-18-13-21(9-10-22(18)28)42-27(29,30)31/h4-5,7-11,13,16H,2-3,6,12,14-15H2,1H3,(H,32,41)(H,34,37,40)
InChIKeyVVHSCZHOTGVVNB-UHFFFAOYSA-N
MW586.55 g/mol
LogP3.94
Rot. Bonds12

About 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide

1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 156541820) has the molecular formula C27H26F4N8O3 and a molecular weight of 586.55 g/mol. Its IUPAC name is 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID156541820
Molecular FormulaC27H26F4N8O3
Molecular Weight586.55 g/mol
Exact Mass586.21
IUPAC Name1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCCc3ccc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)n1
InChIInChI=1S/C27H26F4N8O3/c1-17-5-4-7-20(33-17)15-32-26(41)23-16-39(38-36-23)12-3-2-6-19-8-11-24(37-35-19)34-25(40)14-18-13-21(9-10-22(18)28)42-27(29,30)31/h4-5,7-11,13,16H,2-3,6,12,14-15H2,1H3,(H,32,41)(H,34,37,40)
InChIKeyVVHSCZHOTGVVNB-UHFFFAOYSA-N
XLogP3.94
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (CID 156541820) is 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is Cc1cccc(CNC(=O)c2cn(CCCCc3ccc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)n1.
What is the InChIKey of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is VVHSCZHOTGVVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N8O3/c1-17-5-4-7-20(33-17)15-32-26(41)23-16-39(38-36-23)12-3-2-6-19-8-11-24(37-35-19)34-25(40)14-18-13-21(9-10-22(18)28)42-27(29,30)31/h4-5,7-11,13,16H,2-3,6,12,14-15H2,1H3,(H,32,41)(H,34,37,40).
What are the key properties of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 586.55 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 156541820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).