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

C28H34F3N7O4 — CID 170339764

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

(5R)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid (PubChem CID 170339764) has the molecular formula C28H34F3N7O4 and a molecular weight of 589.62 g/mol. Its IUPAC name is (5R)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
• PubChem CID: 170339764
• Molecular Formula: C28H34F3N7O4
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.26
• IUPAC Name: (5R)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
• SMILES: CCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)O)C[C@@H](C(F)(F)F)CNC3=O)cc2n1)C1CCC(C)CC1
• InChI: InChI=1S/C28H34F3N7O4/c1-3-37-21(8-9-33-37)24(39)36-23(18-6-4-16(2)5-7-18)20-15-38-22(35-20)10-17(13-34-38)11-27(26(41)42)12-19(28(29,30)31)14-32-25(27)40/h8-10,13,15-16,18-19,23H,3-7,11-12,14H2,1-2H3,(H,32,40)(H,36,39)(H,41,42)/t16?,18?,19-,23+,27?/m1/s1
• InChIKey: ATWUQTBOURRRDX-YSFFOTKGSA-N
• XLogP: 3.56
• TPSA: 143.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	3.56
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 (5R)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?

The IUPAC name of (5R)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid (CID 170339764) is (5R)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid.

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

The canonical SMILES for (5R)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid is CCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)O)C[C@@H](C(F)(F)F)CNC3=O)cc2n1)C1CCC(C)CC1.

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

The InChIKey is ATWUQTBOURRRDX-YSFFOTKGSA-N. The full InChI is InChI=1S/C28H34F3N7O4/c1-3-37-21(8-9-33-37)24(39)36-23(18-6-4-16(2)5-7-18)20-15-38-22(35-20)10-17(13-34-38)11-27(26(41)42)12-19(28(29,30)31)14-32-25(27)40/h8-10,13,15-16,18-19,23H,3-7,11-12,14H2,1-2H3,(H,32,40)(H,36,39)(H,41,42)/t16?,18?,19-,23+,27?/m1/s1.

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

(5R)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid has a molecular weight of 589.62 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 170339764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).