3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C27H32F3N7O4 — CID 175965572

About 3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid

3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 175965572) has the molecular formula C27H32F3N7O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is 3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 175965572
• Molecular Formula: C27H32F3N7O4
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.25
• IUPAC Name: 3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3(C(=O)O)CC(C(F)(F)F)NC3=O)ccc2n1)C1CCCCCC1
• InChI: InChI=1S/C27H32F3N7O4/c1-2-36-19(11-12-31-36)23(38)34-22(16-7-5-3-4-6-8-16)18-15-37-21(32-18)10-9-17(35-37)13-26(25(40)41)14-20(27(28,29)30)33-24(26)39/h9-12,15-16,20,22H,2-8,13-14H2,1H3,(H,33,39)(H,34,38)(H,40,41)/t20?,22-,26?/m0/s1
• InChIKey: NKWXDLXMCJCVQZ-HLTVDCFTSA-N
• XLogP: 3.45
• TPSA: 143.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 175965572) is 3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3(C(=O)O)CC(C(F)(F)F)NC3=O)ccc2n1)C1CCCCCC1.

What is the InChIKey of 3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is NKWXDLXMCJCVQZ-HLTVDCFTSA-N. The full InChI is InChI=1S/C27H32F3N7O4/c1-2-36-19(11-12-31-36)23(38)34-22(16-7-5-3-4-6-8-16)18-15-37-21(32-18)10-9-17(35-37)13-26(25(40)41)14-20(27(28,29)30)33-24(26)39/h9-12,15-16,20,22H,2-8,13-14H2,1H3,(H,33,39)(H,34,38)(H,40,41)/t20?,22-,26?/m0/s1.

What are the key properties of 3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 575.59 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175965572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).