4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid

C25H19F4N7O4 — CID 175591405

About 4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid

4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid (PubChem CID 175591405) has the molecular formula C25H19F4N7O4 and a molecular weight of 557.46 g/mol. Its IUPAC name is 4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid
• PubChem CID: 175591405
• Molecular Formula: C25H19F4N7O4
• Molecular Weight: 557.46 g/mol
• Exact Mass: 557.14
• IUPAC Name: 4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid
• SMILES: Cc1cc(C(F)(F)F)cc(N2C(=O)N(C(=O)O)CC2C(=O)N(CC#Cc2ccc(N)nn2)c2ccc(F)cc2)n1
• InChI: InChI=1S/C25H19F4N7O4/c1-14-11-15(25(27,28)29)12-21(31-14)36-19(13-35(23(36)38)24(39)40)22(37)34(18-7-4-16(26)5-8-18)10-2-3-17-6-9-20(30)33-32-17/h4-9,11-12,19H,10,13H2,1H3,(H2,30,33)(H,39,40)
• InChIKey: DXGGGOIUSYGBIM-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 145.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid?

The IUPAC name of 4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid (CID 175591405) is 4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid.

What is the SMILES notation for 4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid?

The canonical SMILES for 4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid is Cc1cc(C(F)(F)F)cc(N2C(=O)N(C(=O)O)CC2C(=O)N(CC#Cc2ccc(N)nn2)c2ccc(F)cc2)n1.

What is the InChIKey of 4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid?

The InChIKey is DXGGGOIUSYGBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O4/c1-14-11-15(25(27,28)29)12-21(31-14)36-19(13-35(23(36)38)24(39)40)22(37)34(18-7-4-16(26)5-8-18)10-2-3-17-6-9-20(30)33-32-17/h4-9,11-12,19H,10,13H2,1H3,(H2,30,33)(H,39,40).

What are the key properties of 4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid?

4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid has a molecular weight of 557.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(6-aminopyridazin-3-yl)prop-2-ynyl-(4-fluorophenyl)carbamoyl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-1-carboxylic acid is sourced from PubChem (CID 175591405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).