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

C22H27F3N6O3S — CID 123742140

IUPAC3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
SMILESN#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)F)cc2)CCC(N2CC(F)C2)CC1
InChIInChI=1S/C22H27F3N6O3S/c23-14-12-31(13-14)16-5-7-22(8-6-16,9-10-26)29-11-18(20(28)32)19(27)30-15-1-3-17(4-2-15)35(33,34)21(24)25/h1-4,11,14,16,18,21H,5-9,12-13H2,(H2,27,30)(H2,28,32)/b29-11+
InChIKeyUQRFQBAYZDRXGM-VPUKRXIYSA-N
MW512.56 g/mol
LogP2.09
Rot. Bonds9

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

3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide (PubChem CID 123742140) has the molecular formula C22H27F3N6O3S and a molecular weight of 512.56 g/mol. Its IUPAC name is 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
PubChem CID123742140
Molecular FormulaC22H27F3N6O3S
Molecular Weight512.56 g/mol
Exact Mass512.18
IUPAC Name3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
SMILESN#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)F)cc2)CCC(N2CC(F)C2)CC1
InChIInChI=1S/C22H27F3N6O3S/c23-14-12-31(13-14)16-5-7-22(8-6-16,9-10-26)29-11-18(20(28)32)19(27)30-15-1-3-17(4-2-15)35(33,34)21(24)25/h1-4,11,14,16,18,21H,5-9,12-13H2,(H2,27,30)(H2,28,32)/b29-11+
InChIKeyUQRFQBAYZDRXGM-VPUKRXIYSA-N
XLogP2.09
TPSA155.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide 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 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide (CID 123742140) is 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide is N#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)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-(difluoromethylsulfonyl)phenyl]iminopropanamide?
The InChIKey is UQRFQBAYZDRXGM-VPUKRXIYSA-N. The full InChI is InChI=1S/C22H27F3N6O3S/c23-14-12-31(13-14)16-5-7-22(8-6-16,9-10-26)29-11-18(20(28)32)19(27)30-15-1-3-17(4-2-15)35(33,34)21(24)25/h1-4,11,14,16,18,21H,5-9,12-13H2,(H2,27,30)(H2,28,32)/b29-11+.
What are the key properties of 3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide?
3-amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide has a molecular weight of 512.56 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-(difluoromethylsulfonyl)phenyl]iminopropanamide is sourced from PubChem (CID 123742140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).