2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide

C21H26F2N6O — CID 129276844

IUPAC2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide
SMILESC/N=C/c1ccc(N2CC(NC(=O)C(C)N3CCC3)CC(F)(F)C2)c2nccnc12
InChIInChI=1S/C21H26F2N6O/c1-14(28-8-3-9-28)20(30)27-16-10-21(22,23)13-29(12-16)17-5-4-15(11-24-2)18-19(17)26-7-6-25-18/h4-7,11,14,16H,3,8-10,12-13H2,1-2H3,(H,27,30)/b24-11+
InChIKeyWUEFKHBHCBVMHL-BHGWPJFGSA-N
MW416.48 g/mol
LogP2.10
Rot. Bonds5

About 2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide

2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide (PubChem CID 129276844) has the molecular formula C21H26F2N6O and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide
PubChem CID129276844
Molecular FormulaC21H26F2N6O
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide
SMILESC/N=C/c1ccc(N2CC(NC(=O)C(C)N3CCC3)CC(F)(F)C2)c2nccnc12
InChIInChI=1S/C21H26F2N6O/c1-14(28-8-3-9-28)20(30)27-16-10-21(22,23)13-29(12-16)17-5-4-15(11-24-2)18-19(17)26-7-6-25-18/h4-7,11,14,16H,3,8-10,12-13H2,1-2H3,(H,27,30)/b24-11+
InChIKeyWUEFKHBHCBVMHL-BHGWPJFGSA-N
XLogP2.10
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-morpholin-4-ylpropanamide
CID 129241013
5-methyl-1-[8-(methyliminomethyl)quinoxalin-5-yl]-N-(1-methylpiperidin-3-yl)piperidine-3-carboxamide
CID 146229440
(2R)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 146329280
1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one
CID 160622024
N-cyclopentyl-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]propanamide
CID 133287702
tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129241241
(2S)-N-cyclohexyl-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 94661500
1-(8-cyanoquinolin-5-yl)-N-(1-ethylpiperidin-4-yl)-5,5-difluoropiperidine-3-carboxamide
CID 129257512
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162468267
N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide
CID 146440658
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 129241455
(7R)-5-(8-cyanoquinoxalin-5-yl)-N-(1-methylpiperidin-4-yl)-5-azaspiro[2.4]heptane-7-carboxamide
CID 146424788

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide?
The IUPAC name of 2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide (CID 129276844) is 2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide is C/N=C/c1ccc(N2CC(NC(=O)C(C)N3CCC3)CC(F)(F)C2)c2nccnc12.
What is the InChIKey of 2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide?
The InChIKey is WUEFKHBHCBVMHL-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H26F2N6O/c1-14(28-8-3-9-28)20(30)27-16-10-21(22,23)13-29(12-16)17-5-4-15(11-24-2)18-19(17)26-7-6-25-18/h4-7,11,14,16H,3,8-10,12-13H2,1-2H3,(H,27,30)/b24-11+.
What are the key properties of 2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide?
2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide has a molecular weight of 416.48 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-N-[5,5-difluoro-1-[8-(methyliminomethyl)quinoxalin-5-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 129276844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).