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

C27H27F3N8O4 — CID 118646625

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

N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118646625) has the molecular formula C27H27F3N8O4 and a molecular weight of 584.56 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118646625
• Molecular Formula: C27H27F3N8O4
• Molecular Weight: 584.56 g/mol
• Exact Mass: 584.21
• IUPAC Name: N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1)Nc1ccc(CCCCn2cc(C(=O)NCCO)nn2)nn1
• InChI: InChI=1S/C27H27F3N8O4/c28-27(29,30)42-22-6-3-4-18(15-22)19-9-10-31-21(14-19)16-25(40)33-24-8-7-20(34-36-24)5-1-2-12-38-17-23(35-37-38)26(41)32-11-13-39/h3-4,6-10,14-15,17,39H,1-2,5,11-13,16H2,(H,32,41)(H,33,36,40)
• InChIKey: GHYNYXRPYRLWAS-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 157.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.56
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118646625) is N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is O=C(Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1)Nc1ccc(CCCCn2cc(C(=O)NCCO)nn2)nn1.

What is the InChIKey of N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?

The InChIKey is GHYNYXRPYRLWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O4/c28-27(29,30)42-22-6-3-4-18(15-22)19-9-10-31-21(14-19)16-25(40)33-24-8-7-20(34-36-24)5-1-2-12-38-17-23(35-37-38)26(41)32-11-13-39/h3-4,6-10,14-15,17,39H,1-2,5,11-13,16H2,(H,32,41)(H,33,36,40).

What are the key properties of N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?

N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 584.56 g/mol, XLogP of 2.95, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118646625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).