4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide

C22H19F3N8O2 — CID 175583098

About 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide

4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide (PubChem CID 175583098) has the molecular formula C22H19F3N8O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide
• PubChem CID: 175583098
• Molecular Formula: C22H19F3N8O2
• Molecular Weight: 484.44 g/mol
• Exact Mass: 484.16
• IUPAC Name: 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide
• SMILES: CC(c1cc(N)cc(C(F)(F)F)c1)c1cc(=O)n(-c2cncc(-c3cnnn3C)c2)nc1C(N)=O
• InChI: InChI=1S/C22H19F3N8O2/c1-11(12-3-14(22(23,24)25)6-15(26)4-12)17-7-19(34)33(30-20(17)21(27)35)16-5-13(8-28-9-16)18-10-29-31-32(18)2/h3-11H,26H2,1-2H3,(H2,27,35)
• InChIKey: DQCLMKULNNIQAQ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 147.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.44
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide?

The IUPAC name of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide (CID 175583098) is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide?

The canonical SMILES for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide is CC(c1cc(N)cc(C(F)(F)F)c1)c1cc(=O)n(-c2cncc(-c3cnnn3C)c2)nc1C(N)=O.

What is the InChIKey of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide?

The InChIKey is DQCLMKULNNIQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8O2/c1-11(12-3-14(22(23,24)25)6-15(26)4-12)17-7-19(34)33(30-20(17)21(27)35)16-5-13(8-28-9-16)18-10-29-31-32(18)2/h3-11H,26H2,1-2H3,(H2,27,35).

What are the key properties of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide?

4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 484.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[5-(3-methyltriazol-4-yl)-3-pyridinyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 175583098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).