methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate

C28H34F3N7O4 — CID 170402795

About methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 170402795) has the molecular formula C28H34F3N7O4 and a molecular weight of 589.62 g/mol. Its IUPAC name is methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate
• PubChem CID: 170402795
• Molecular Formula: C28H34F3N7O4
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.26
• IUPAC Name: methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate
• SMILES: CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3(C(=O)OC)C[C@@H](C(F)(F)F)NC3=O)ccc2n1)C1CCC(C)CC1
• InChI: InChI=1S/C28H34F3N7O4/c1-4-37-20(11-12-32-37)24(39)35-23(17-7-5-16(2)6-8-17)19-15-38-22(33-19)10-9-18(36-38)13-27(26(41)42-3)14-21(28(29,30)31)34-25(27)40/h9-12,15-17,21,23H,4-8,13-14H2,1-3H3,(H,34,40)(H,35,39)/t16?,17?,21-,23-,27?/m0/s1
• InChIKey: COBXQIIUFKLAPC-NBEOVNHVSA-N
• XLogP: 3.40
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
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 methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate?

The IUPAC name of methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 170402795) is methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate?

The canonical SMILES for methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate is CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3(C(=O)OC)C[C@@H](C(F)(F)F)NC3=O)ccc2n1)C1CCC(C)CC1.

What is the InChIKey of methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate?

The InChIKey is COBXQIIUFKLAPC-NBEOVNHVSA-N. The full InChI is InChI=1S/C28H34F3N7O4/c1-4-37-20(11-12-32-37)24(39)35-23(17-7-5-16(2)6-8-17)19-15-38-22(33-19)10-9-18(36-38)13-27(26(41)42-3)14-21(28(29,30)31)34-25(27)40/h9-12,15-17,21,23H,4-8,13-14H2,1-3H3,(H,34,40)(H,35,39)/t16?,17?,21-,23-,27?/m0/s1.

What are the key properties of methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate?

methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 589.62 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 170402795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).