3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

C21H26F2N6O — CID 123212224

IUPAC3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESN#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(N2CC(F)C2)CC1
InChIInChI=1S/C21H26F2N6O/c22-14-1-3-16(4-2-14)28-19(25)18(20(26)30)11-27-21(9-10-24)7-5-17(6-8-21)29-12-15(23)13-29/h1-4,11,15,17-18H,5-9,12-13H2,(H2,25,28)(H2,26,30)/b27-11+
InChIKeyYUNJVKPJGIOXLU-LUOAPIJWSA-N
MW416.48 g/mol
LogP2.24
Rot. Bonds7

About 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (PubChem CID 123212224) has the molecular formula C21H26F2N6O and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
PubChem CID123212224
Molecular FormulaC21H26F2N6O
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESN#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(N2CC(F)C2)CC1
InChIInChI=1S/C21H26F2N6O/c22-14-1-3-16(4-2-14)28-19(25)18(20(26)30)11-27-21(9-10-24)7-5-17(6-8-21)29-12-15(23)13-29/h1-4,11,15,17-18H,5-9,12-13H2,(H2,25,28)(H2,26,30)/b27-11+
InChIKeyYUNJVKPJGIOXLU-LUOAPIJWSA-N
XLogP2.24
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The IUPAC name of 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (CID 123212224) is 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.
What is the SMILES notation for 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The canonical SMILES for 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is N#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(N2CC(F)C2)CC1.
What is the InChIKey of 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The InChIKey is YUNJVKPJGIOXLU-LUOAPIJWSA-N. The full InChI is InChI=1S/C21H26F2N6O/c22-14-1-3-16(4-2-14)28-19(25)18(20(26)30)11-27-21(9-10-24)7-5-17(6-8-21)29-12-15(23)13-29/h1-4,11,15,17-18H,5-9,12-13H2,(H2,25,28)(H2,26,30)/b27-11+.
What are the key properties of 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide has a molecular weight of 416.48 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is sourced from PubChem (CID 123212224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).