methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate

C28H33F2N7O4 — CID 170339622

About methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate

methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (PubChem CID 170339622) has the molecular formula C28H33F2N7O4 and a molecular weight of 569.61 g/mol. Its IUPAC name is methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
• PubChem CID: 170339622
• Molecular Formula: C28H33F2N7O4
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.26
• IUPAC Name: methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
• SMILES: CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3(C(=O)OC)CC(F)(F)CNC3=O)ccc2n1)C(C1CC1)C1CC1
• InChI: InChI=1S/C28H33F2N7O4/c1-3-36-20(10-11-32-36)24(38)34-23(22(16-4-5-16)17-6-7-17)19-13-37-21(33-19)9-8-18(35-37)12-27(26(40)41-2)14-28(29,30)15-31-25(27)39/h8-11,13,16-17,22-23H,3-7,12,14-15H2,1-2H3,(H,31,39)(H,34,38)/t23-,27?/m1/s1
• InChIKey: BJJZMOXVQULKMV-BRIWLPCBSA-N
• XLogP: 2.71
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	2.71
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 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The IUPAC name of methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (CID 170339622) is methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.

What is the SMILES notation for methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The canonical SMILES for methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3(C(=O)OC)CC(F)(F)CNC3=O)ccc2n1)C(C1CC1)C1CC1.

What is the InChIKey of methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The InChIKey is BJJZMOXVQULKMV-BRIWLPCBSA-N. The full InChI is InChI=1S/C28H33F2N7O4/c1-3-36-20(10-11-32-36)24(38)34-23(22(16-4-5-16)17-6-7-17)19-13-37-21(33-19)9-8-18(35-37)12-27(26(40)41-2)14-28(29,30)15-31-25(27)39/h8-11,13,16-17,22-23H,3-7,12,14-15H2,1-2H3,(H,31,39)(H,34,38)/t23-,27?/m1/s1.

What are the key properties of methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate has a molecular weight of 569.61 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170339622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).