(5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid

C28H32F3N7O6 — CID 170339668

About (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid

(5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 170339668) has the molecular formula C28H32F3N7O6 and a molecular weight of 619.60 g/mol. Its IUPAC name is (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid
• PubChem CID: 170339668
• Molecular Formula: C28H32F3N7O6
• Molecular Weight: 619.60 g/mol
• Exact Mass: 619.24
• IUPAC Name: (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid
• SMILES: CCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)O)C[C@@H](C(F)(F)F)N(C(=O)O)C3=O)cc2n1)C1CCC(C)CC1
• InChI: InChI=1S/C28H32F3N7O6/c1-3-36-19(8-9-32-36)23(39)35-22(17-6-4-15(2)5-7-17)18-14-37-21(34-18)10-16(13-33-37)11-27(25(41)42)12-20(28(29,30)31)38(24(27)40)26(43)44/h8-10,13-15,17,20,22H,3-7,11-12H2,1-2H3,(H,35,39)(H,41,42)(H,43,44)/t15?,17?,20-,22-,27?/m0/s1
• InChIKey: UOOLPIGNUYEDOX-JQQWACMLSA-N
• XLogP: 3.70
• TPSA: 172.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid?

The IUPAC name of (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid (CID 170339668) is (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid.

What is the SMILES notation for (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid?

The canonical SMILES for (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid is CCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)O)C[C@@H](C(F)(F)F)N(C(=O)O)C3=O)cc2n1)C1CCC(C)CC1.

What is the InChIKey of (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid?

The InChIKey is UOOLPIGNUYEDOX-JQQWACMLSA-N. The full InChI is InChI=1S/C28H32F3N7O6/c1-3-36-19(8-9-32-36)23(39)35-22(17-6-4-15(2)5-7-17)18-14-37-21(34-18)10-16(13-33-37)11-27(25(41)42)12-20(28(29,30)31)38(24(27)40)26(43)44/h8-10,13-15,17,20,22H,3-7,11-12H2,1-2H3,(H,35,39)(H,41,42)(H,43,44)/t15?,17?,20-,22-,27?/m0/s1.

What are the key properties of (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid?

(5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 619.60 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 170339668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).