1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C26H25F3N8O3 — CID 118640559

IUPAC1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccn1)Nc1ccc(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C26H25F3N8O3/c27-26(28,29)40-21-9-5-6-18(14-21)16-31-25(39)22-17-37(36-34-22)13-4-2-7-19-10-11-23(35-33-19)32-24(38)15-20-8-1-3-12-30-20/h1,3,5-6,8-12,14,17H,2,4,7,13,15-16H2,(H,31,39)(H,32,35,38)
InChIKeyAQAOGHQLZAEPQI-UHFFFAOYSA-N
MW554.53 g/mol
LogP3.50
Rot. Bonds12

About 1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640559) has the molecular formula C26H25F3N8O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is 1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118640559
Molecular FormulaC26H25F3N8O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC Name1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccn1)Nc1ccc(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C26H25F3N8O3/c27-26(28,29)40-21-9-5-6-18(14-21)16-31-25(39)22-17-37(36-34-22)13-4-2-7-19-10-11-23(35-33-19)32-24(38)15-20-8-1-3-12-30-20/h1,3,5-6,8-12,14,17H,2,4,7,13,15-16H2,(H,31,39)(H,32,35,38)
InChIKeyAQAOGHQLZAEPQI-UHFFFAOYSA-N
XLogP3.50
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 53.50
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-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118640559) is 1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1ccccn1)Nc1ccc(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1.
What is the InChIKey of 1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is AQAOGHQLZAEPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3/c27-26(28,29)40-21-9-5-6-18(14-21)16-31-25(39)22-17-37(36-34-22)13-4-2-7-19-10-11-23(35-33-19)32-24(38)15-20-8-1-3-12-30-20/h1,3,5-6,8-12,14,17H,2,4,7,13,15-16H2,(H,31,39)(H,32,35,38).
What are the key properties of 1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 3.50, 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-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).