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

C30H35F2N5O5 — CID 170340167

IUPACmethyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc3nc([C@@H](NC(=O)OCc4ccccc4)C4CCCCCC4)cn3n2)CC(F)(F)CNC1=O
InChIInChI=1S/C30H35F2N5O5/c1-41-27(39)29(18-30(31,32)19-33-26(29)38)15-22-13-14-24-34-23(16-37(24)36-22)25(21-11-7-2-3-8-12-21)35-28(40)42-17-20-9-5-4-6-10-20/h4-6,9-10,13-14,16,21,25H,2-3,7-8,11-12,15,17-19H2,1H3,(H,33,38)(H,35,40)/t25-,29?/m0/s1
InChIKeyNLXWUZGAQDITQX-GMMLNUAGSA-N
MW583.64 g/mol
LogP4.52
Rot. Bonds8

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

methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (PubChem CID 170340167) has the molecular formula C30H35F2N5O5 and a molecular weight of 583.64 g/mol. Its IUPAC name is methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
PubChem CID170340167
Molecular FormulaC30H35F2N5O5
Molecular Weight583.64 g/mol
Exact Mass583.26
IUPAC Namemethyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc3nc([C@@H](NC(=O)OCc4ccccc4)C4CCCCCC4)cn3n2)CC(F)(F)CNC1=O
InChIInChI=1S/C30H35F2N5O5/c1-41-27(39)29(18-30(31,32)19-33-26(29)38)15-22-13-14-24-34-23(16-37(24)36-22)25(21-11-7-2-3-8-12-21)35-28(40)42-17-20-9-5-4-6-10-20/h4-6,9-10,13-14,16,21,25H,2-3,7-8,11-12,15,17-19H2,1H3,(H,33,38)(H,35,40)/t25-,29?/m0/s1
InChIKeyNLXWUZGAQDITQX-GMMLNUAGSA-N
XLogP4.52
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[2-[cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
CID 170339655
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
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-[(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
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)-[(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
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
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
ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
CID 170550928
methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
CID 170340127

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (CID 170340167) is methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is COC(=O)C1(Cc2ccc3nc([C@@H](NC(=O)OCc4ccccc4)C4CCCCCC4)cn3n2)CC(F)(F)CNC1=O.
What is the InChIKey of methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?
The InChIKey is NLXWUZGAQDITQX-GMMLNUAGSA-N. The full InChI is InChI=1S/C30H35F2N5O5/c1-41-27(39)29(18-30(31,32)19-33-26(29)38)15-22-13-14-24-34-23(16-37(24)36-22)25(21-11-7-2-3-8-12-21)35-28(40)42-17-20-9-5-4-6-10-20/h4-6,9-10,13-14,16,21,25H,2-3,7-8,11-12,15,17-19H2,1H3,(H,33,38)(H,35,40)/t25-,29?/m0/s1.
What are the key properties of methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?
methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate has a molecular weight of 583.64 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(S)-cycloheptyl(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170340167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).