N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide

C25H23F4N9O2 — CID 118627195

About N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide

N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide (PubChem CID 118627195) has the molecular formula C25H23F4N9O2 and a molecular weight of 557.51 g/mol. Its IUPAC name is N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide
• PubChem CID: 118627195
• Molecular Formula: C25H23F4N9O2
• Molecular Weight: 557.51 g/mol
• Exact Mass: 557.19
• IUPAC Name: N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide
• SMILES: O=C(Cc1ccccn1)Nc1ccc(CCC(F)CN(Cc2cc(C(F)(F)F)ccn2)C(=O)c2cn[nH]n2)nn1
• InChI: InChI=1S/C25H23F4N9O2/c26-17(4-5-18-6-7-22(36-34-18)33-23(39)12-19-3-1-2-9-30-19)14-38(24(40)21-13-32-37-35-21)15-20-11-16(8-10-31-20)25(27,28)29/h1-3,6-11,13,17H,4-5,12,14-15H2,(H,32,35,37)(H,33,36,39)
• InChIKey: GLBGUYUTQOIXGA-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 142.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide?

The IUPAC name of N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide (CID 118627195) is N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide.

What is the SMILES notation for N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide?

The canonical SMILES for N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide is O=C(Cc1ccccn1)Nc1ccc(CCC(F)CN(Cc2cc(C(F)(F)F)ccn2)C(=O)c2cn[nH]n2)nn1.

What is the InChIKey of N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide?

The InChIKey is GLBGUYUTQOIXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N9O2/c26-17(4-5-18-6-7-22(36-34-18)33-23(39)12-19-3-1-2-9-30-19)14-38(24(40)21-13-32-37-35-21)15-20-11-16(8-10-31-20)25(27,28)29/h1-3,6-11,13,17H,4-5,12,14-15H2,(H,32,35,37)(H,33,36,39).

What are the key properties of N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide?

N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide has a molecular weight of 557.51 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 118627195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).