2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide

C22H27F2N5O2 — CID 130390430

IUPAC2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NCC)C1CN(Cc2cnc(N3CCC(F)(F)CC3)c(C)c2)C(=O)C12C=C2
InChIInChI=1S/C22H27F2N5O2/c1-3-26-19(30)17(25)16-13-29(20(31)21(16)4-5-21)12-15-10-14(2)18(27-11-15)28-8-6-22(23,24)7-9-28/h4-5,10-11,16,25H,3,6-9,12-13H2,1-2H3,(H,26,30)/b25-17-
InChIKeyXACVTGQGVBXHOT-UQQQWYQISA-N
MW431.49 g/mol
LogP2.30
Rot. Bonds6

About 2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide

2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide (PubChem CID 130390430) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide.

Molecular Properties

Compound Name2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide
PubChem CID130390430
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NCC)C1CN(Cc2cnc(N3CCC(F)(F)CC3)c(C)c2)C(=O)C12C=C2
InChIInChI=1S/C22H27F2N5O2/c1-3-26-19(30)17(25)16-13-29(20(31)21(16)4-5-21)12-15-10-14(2)18(27-11-15)28-8-6-22(23,24)7-9-28/h4-5,10-11,16,25H,3,6-9,12-13H2,1-2H3,(H,26,30)/b25-17-
InChIKeyXACVTGQGVBXHOT-UQQQWYQISA-N
XLogP2.30
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide?
The IUPAC name of 2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide (CID 130390430) is 2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide.
What is the SMILES notation for 2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide?
The canonical SMILES for 2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide is [H]/N=C(\C(=O)NCC)C1CN(Cc2cnc(N3CCC(F)(F)CC3)c(C)c2)C(=O)C12C=C2.
What is the InChIKey of 2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide?
The InChIKey is XACVTGQGVBXHOT-UQQQWYQISA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-3-26-19(30)17(25)16-13-29(20(31)21(16)4-5-21)12-15-10-14(2)18(27-11-15)28-8-6-22(23,24)7-9-28/h4-5,10-11,16,25H,3,6-9,12-13H2,1-2H3,(H,26,30)/b25-17-.
What are the key properties of 2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide?
2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide has a molecular weight of 431.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]methyl]-4-oxo-5-azaspiro[2.4]hept-1-en-7-yl]-N-ethyl-2-iminoacetamide is sourced from PubChem (CID 130390430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).