1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine

C20H22F3N5O2 — CID 89252006

IUPAC1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCOc1cc(F)ccc1OC(F)F)Nc1ccncc1
InChIInChI=1S/C20H22F3N5O2/c21-15-5-6-17(30-19(22)23)18(13-15)29-12-4-2-1-3-9-26-20(27-14-24)28-16-7-10-25-11-8-16/h5-8,10-11,13,19H,1-4,9,12H2,(H2,25,26,27,28)
InChIKeyWACQTVYGRYYLOD-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.30
Rot. Bonds11

About 1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine

1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine (PubChem CID 89252006) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine
PubChem CID89252006
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCOc1cc(F)ccc1OC(F)F)Nc1ccncc1
InChIInChI=1S/C20H22F3N5O2/c21-15-5-6-17(30-19(22)23)18(13-15)29-12-4-2-1-3-9-26-20(27-14-24)28-16-7-10-25-11-8-16/h5-8,10-11,13,19H,1-4,9,12H2,(H2,25,26,27,28)
InChIKeyWACQTVYGRYYLOD-UHFFFAOYSA-N
XLogP4.30
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine (CID 89252006) is 1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCOc1cc(F)ccc1OC(F)F)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine?
The InChIKey is WACQTVYGRYYLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c21-15-5-6-17(30-19(22)23)18(13-15)29-12-4-2-1-3-9-26-20(27-14-24)28-16-7-10-25-11-8-16/h5-8,10-11,13,19H,1-4,9,12H2,(H2,25,26,27,28).
What are the key properties of 1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine has a molecular weight of 421.42 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 89252006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).