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

C26H25F3N8O3 — CID 118640647

IUPACN-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1
InChIInChI=1S/C26H25F3N8O3/c27-26(28,29)40-21-9-5-6-18(14-21)15-24(38)32-23-11-10-19(33-35-23)7-2-4-13-37-17-22(34-36-37)25(39)31-16-20-8-1-3-12-30-20/h1,3,5-6,8-12,14,17H,2,4,7,13,15-16H2,(H,31,39)(H,32,35,38)
InChIKeyFTWQKYFBHCTVCR-UHFFFAOYSA-N
MW554.53 g/mol
LogP3.50
Rot. Bonds12

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

N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118640647) has the molecular formula C26H25F3N8O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118640647
Molecular FormulaC26H25F3N8O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC NameN-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1
InChIInChI=1S/C26H25F3N8O3/c27-26(28,29)40-21-9-5-6-18(14-21)15-24(38)32-23-11-10-19(33-35-23)7-2-4-13-37-17-22(34-36-37)25(39)31-16-20-8-1-3-12-30-20/h1,3,5-6,8-12,14,17H,2,4,7,13,15-16H2,(H,31,39)(H,32,35,38)
InChIKeyFTWQKYFBHCTVCR-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 N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118640647) is N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is FTWQKYFBHCTVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3/c27-26(28,29)40-21-9-5-6-18(14-21)15-24(38)32-23-11-10-19(33-35-23)7-2-4-13-37-17-22(34-36-37)25(39)31-16-20-8-1-3-12-30-20/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 N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]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 N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).