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

C26H24F4N8O3 — CID 118640399

IUPACN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccn1)Nc1ccc(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C26H24F4N8O3/c27-21-9-8-20(41-26(28,29)30)13-17(21)15-32-25(40)22-16-38(37-35-22)12-4-2-5-18-7-10-23(36-34-18)33-24(39)14-19-6-1-3-11-31-19/h1,3,6-11,13,16H,2,4-5,12,14-15H2,(H,32,40)(H,33,36,39)
InChIKeyCZSHVHWJAKVUSJ-UHFFFAOYSA-N
MW572.52 g/mol
LogP3.63
Rot. Bonds12

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

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118640399) has the molecular formula C26H24F4N8O3 and a molecular weight of 572.52 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118640399
Molecular FormulaC26H24F4N8O3
Molecular Weight572.52 g/mol
Exact Mass572.19
IUPAC NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccn1)Nc1ccc(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C26H24F4N8O3/c27-21-9-8-20(41-26(28,29)30)13-17(21)15-32-25(40)22-16-38(37-35-22)12-4-2-5-18-7-10-23(36-34-18)33-24(39)14-19-6-1-3-11-31-19/h1,3,6-11,13,16H,2,4-5,12,14-15H2,(H,32,40)(H,33,36,39)
InChIKeyCZSHVHWJAKVUSJ-UHFFFAOYSA-N
XLogP3.63
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 53.63
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 N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118640399) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is O=C(Cc1ccccn1)Nc1ccc(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1.
What is the InChIKey of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is CZSHVHWJAKVUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8O3/c27-21-9-8-20(41-26(28,29)30)13-17(21)15-32-25(40)22-16-38(37-35-22)12-4-2-5-18-7-10-23(36-34-18)33-24(39)14-19-6-1-3-11-31-19/h1,3,6-11,13,16H,2,4-5,12,14-15H2,(H,32,40)(H,33,36,39).
What are the key properties of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 572.52 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).