2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine

C22H33F3N6O3S — CID 89051754

IUPAC2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
SMILESN#C/N=C(\N)N(CCCCCCN(OCC1CCCCC1)S(=O)(=O)CC(F)(F)F)c1ccncc1
InChIInChI=1S/C22H33F3N6O3S/c23-22(24,25)17-35(32,33)31(34-16-19-8-4-3-5-9-19)15-7-2-1-6-14-30(21(27)29-18-26)20-10-12-28-13-11-20/h10-13,19H,1-9,14-17H2,(H2,27,29)
InChIKeyMXVRJZINPKDARS-UHFFFAOYSA-N
MW518.61 g/mol
LogP3.95
Rot. Bonds13

About 2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine

2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine (PubChem CID 89051754) has the molecular formula C22H33F3N6O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
PubChem CID89051754
Molecular FormulaC22H33F3N6O3S
Molecular Weight518.61 g/mol
Exact Mass518.23
IUPAC Name2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
SMILESN#C/N=C(\N)N(CCCCCCN(OCC1CCCCC1)S(=O)(=O)CC(F)(F)F)c1ccncc1
InChIInChI=1S/C22H33F3N6O3S/c23-22(24,25)17-35(32,33)31(34-16-19-8-4-3-5-9-19)15-7-2-1-6-14-30(21(27)29-18-26)20-10-12-28-13-11-20/h10-13,19H,1-9,14-17H2,(H2,27,29)
InChIKeyMXVRJZINPKDARS-UHFFFAOYSA-N
XLogP3.95
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine 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-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine?
The IUPAC name of 2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine (CID 89051754) is 2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine.
What is the SMILES notation for 2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine?
The canonical SMILES for 2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine is N#C/N=C(\N)N(CCCCCCN(OCC1CCCCC1)S(=O)(=O)CC(F)(F)F)c1ccncc1.
What is the InChIKey of 2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine?
The InChIKey is MXVRJZINPKDARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N6O3S/c23-22(24,25)17-35(32,33)31(34-16-19-8-4-3-5-9-19)15-7-2-1-6-14-30(21(27)29-18-26)20-10-12-28-13-11-20/h10-13,19H,1-9,14-17H2,(H2,27,29).
What are the key properties of 2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine?
2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine has a molecular weight of 518.61 g/mol, XLogP of 3.95, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[6-[cyclohexylmethoxy(2,2,2-trifluoroethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine is sourced from PubChem (CID 89051754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).