methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate

C32H32F3N5O5 — CID 170340375

IUPACmethyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate
SMILESCC[C@@H](c1ccc(F)cc1)C(NC(=O)OCc1ccccc1)c1cn2nc(CC3(C(=O)OC)CC(F)(F)CNC3=O)ccc2n1
InChIInChI=1S/C32H32F3N5O5/c1-3-24(21-9-11-22(33)12-10-21)27(38-30(43)45-17-20-7-5-4-6-8-20)25-16-40-26(37-25)14-13-23(39-40)15-31(29(42)44-2)18-32(34,35)19-36-28(31)41/h4-14,16,24,27H,3,15,17-19H2,1-2H3,(H,36,41)(H,38,43)/t24-,27?,31?/m0/s1
InChIKeyXLUBGXYAHBYJRI-OABBIGCMSA-N
MW623.63 g/mol
LogP4.89
Rot. Bonds10

About methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate

methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate (PubChem CID 170340375) has the molecular formula C32H32F3N5O5 and a molecular weight of 623.63 g/mol. Its IUPAC name is methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate
PubChem CID170340375
Molecular FormulaC32H32F3N5O5
Molecular Weight623.63 g/mol
Exact Mass623.24
IUPAC Namemethyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate
SMILESCC[C@@H](c1ccc(F)cc1)C(NC(=O)OCc1ccccc1)c1cn2nc(CC3(C(=O)OC)CC(F)(F)CNC3=O)ccc2n1
InChIInChI=1S/C32H32F3N5O5/c1-3-24(21-9-11-22(33)12-10-21)27(38-30(43)45-17-20-7-5-4-6-8-20)25-16-40-26(37-25)14-13-23(39-40)15-31(29(42)44-2)18-32(34,35)19-36-28(31)41/h4-14,16,24,27H,3,15,17-19H2,1-2H3,(H,36,41)(H,38,43)/t24-,27?,31?/m0/s1
InChIKeyXLUBGXYAHBYJRI-OABBIGCMSA-N
XLogP4.89
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.63
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
CID 170340055
methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
CID 170340167
methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate
CID 170339640
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
methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
CID 170598581
methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
CID 170339655
methyl (3S)-3-[[2-[(S)-amino-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-dimethyl-2-oxopiperidine-3-carboxylate
CID 170339657
methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate
CID 170340307
methyl 6-[[2-[(1S)-2,2-dicyclopropyl-1-[(2-ethylpyrazole-3-carbonyl)amino]ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-oxo-4-azaspiro[2.4]heptane-6-carboxylate
CID 170339992
methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
CID 170598640
2-O-tert-butyl 4-O-methyl 4-[[2-[(S)-(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-2,4-dicarboxylate
CID 170340301
benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 175965597

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate (CID 170340375) is methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate is CC[C@@H](c1ccc(F)cc1)C(NC(=O)OCc1ccccc1)c1cn2nc(CC3(C(=O)OC)CC(F)(F)CNC3=O)ccc2n1.
What is the InChIKey of methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate?
The InChIKey is XLUBGXYAHBYJRI-OABBIGCMSA-N. The full InChI is InChI=1S/C32H32F3N5O5/c1-3-24(21-9-11-22(33)12-10-21)27(38-30(43)45-17-20-7-5-4-6-8-20)25-16-40-26(37-25)14-13-23(39-40)15-31(29(42)44-2)18-32(34,35)19-36-28(31)41/h4-14,16,24,27H,3,15,17-19H2,1-2H3,(H,36,41)(H,38,43)/t24-,27?,31?/m0/s1.
What are the key properties of methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate?
methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate has a molecular weight of 623.63 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluoro-3-[[2-[(2S)-2-(4-fluorophenyl)-1-(phenylmethoxycarbonylamino)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170340375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).