methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate

C31H36F3N5O5 — CID 170339655

IUPACmethyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc3nc(C(NC(=O)OCc4ccccc4)C4CCCCCC4)cn3n2)CC(C(F)(F)F)CNC1=O
InChIInChI=1S/C31H36F3N5O5/c1-43-28(41)30(15-22(31(32,33)34)17-35-27(30)40)16-23-13-14-25-36-24(18-39(25)38-23)26(21-11-7-2-3-8-12-21)37-29(42)44-19-20-9-5-4-6-10-20/h4-6,9-10,13-14,18,21-22,26H,2-3,7-8,11-12,15-17,19H2,1H3,(H,35,40)(H,37,42)
InChIKeyMKEFTQDQWNWMMI-UHFFFAOYSA-N
MW615.65 g/mol
LogP5.07
Rot. Bonds8

About methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate

methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate (PubChem CID 170339655) has the molecular formula C31H36F3N5O5 and a molecular weight of 615.65 g/mol. Its IUPAC name is methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
PubChem CID170339655
Molecular FormulaC31H36F3N5O5
Molecular Weight615.65 g/mol
Exact Mass615.27
IUPAC Namemethyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc3nc(C(NC(=O)OCc4ccccc4)C4CCCCCC4)cn3n2)CC(C(F)(F)F)CNC1=O
InChIInChI=1S/C31H36F3N5O5/c1-43-28(41)30(15-22(31(32,33)34)17-35-27(30)40)16-23-13-14-25-36-24(18-39(25)38-23)26(21-11-7-2-3-8-12-21)37-29(42)44-19-20-9-5-4-6-10-20/h4-6,9-10,13-14,18,21-22,26H,2-3,7-8,11-12,15-17,19H2,1H3,(H,35,40)(H,37,42)
InChIKeyMKEFTQDQWNWMMI-UHFFFAOYSA-N
XLogP5.07
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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 (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
benzyl N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 170598724
benzyl N-[[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-spiro[3.3]heptan-2-ylmethyl]carbamate
CID 170598667
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
benzyl N-[(1S)-2,2-dicyclopropyl-1-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]carbamate
CID 170598553
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
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
methyl (5S)-3-[[2-[(1S)-1-amino-2,2-dicyclopropylethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 170598486
(3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170340106
3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 175965572

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate?
The IUPAC name of methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate (CID 170339655) is methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate is COC(=O)C1(Cc2ccc3nc(C(NC(=O)OCc4ccccc4)C4CCCCCC4)cn3n2)CC(C(F)(F)F)CNC1=O.
What is the InChIKey of methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate?
The InChIKey is MKEFTQDQWNWMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O5/c1-43-28(41)30(15-22(31(32,33)34)17-35-27(30)40)16-23-13-14-25-36-24(18-39(25)38-23)26(21-11-7-2-3-8-12-21)37-29(42)44-19-20-9-5-4-6-10-20/h4-6,9-10,13-14,18,21-22,26H,2-3,7-8,11-12,15-17,19H2,1H3,(H,35,40)(H,37,42).
What are the key properties of methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate?
methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate has a molecular weight of 615.65 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate is sourced from PubChem (CID 170339655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).