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

C26H24F4N8O3 — CID 118640395

IUPAC1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESO=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccncc3)nn2)nn1
InChIInChI=1S/C26H24F4N8O3/c27-21-6-5-20(41-26(28,29)30)13-18(21)14-24(39)33-23-7-4-19(34-36-23)3-1-2-12-38-16-22(35-37-38)25(40)32-15-17-8-10-31-11-9-17/h4-11,13,16H,1-3,12,14-15H2,(H,32,40)(H,33,36,39)
InChIKeyOGOSCMXCBSBEJT-UHFFFAOYSA-N
MW572.52 g/mol
LogP3.63
Rot. Bonds12

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

1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 118640395) has the molecular formula C26H24F4N8O3 and a molecular weight of 572.52 g/mol. Its IUPAC name is 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
PubChem CID118640395
Molecular FormulaC26H24F4N8O3
Molecular Weight572.52 g/mol
Exact Mass572.19
IUPAC Name1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESO=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccncc3)nn2)nn1
InChIInChI=1S/C26H24F4N8O3/c27-21-6-5-20(41-26(28,29)30)13-18(21)14-24(39)33-23-7-4-19(34-36-23)3-1-2-12-38-16-22(35-37-38)25(40)32-15-17-8-10-31-11-9-17/h4-11,13,16H,1-3,12,14-15H2,(H,32,40)(H,33,36,39)
InChIKeyOGOSCMXCBSBEJT-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 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (CID 118640395) is 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccncc3)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The InChIKey is OGOSCMXCBSBEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8O3/c27-21-6-5-20(41-26(28,29)30)13-18(21)14-24(39)33-23-7-4-19(34-36-23)3-1-2-12-38-16-22(35-37-38)25(40)32-15-17-8-10-31-11-9-17/h4-11,13,16H,1-3,12,14-15H2,(H,32,40)(H,33,36,39).
What are the key properties of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)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 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 118640395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).