6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile

C20H20BF3N2O4 — CID 66726675

IUPAC6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)OCCOc1nc(Oc2ccc3c(c2)CCB3O)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C20H20BF3N2O4/c1-12(2)28-7-8-29-18-14(11-25)10-16(20(22,23)24)19(26-18)30-15-3-4-17-13(9-15)5-6-21(17)27/h3-4,9-10,12,27H,5-8H2,1-2H3
InChIKeyXNLBCCOHNNMNGL-UHFFFAOYSA-N
MW420.20 g/mol
LogP3.32
Rot. Bonds7

About 6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile

6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 66726675) has the molecular formula C20H20BF3N2O4 and a molecular weight of 420.20 g/mol. Its IUPAC name is 6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID66726675
Molecular FormulaC20H20BF3N2O4
Molecular Weight420.20 g/mol
Exact Mass420.15
IUPAC Name6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)OCCOc1nc(Oc2ccc3c(c2)CCB3O)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C20H20BF3N2O4/c1-12(2)28-7-8-29-18-14(11-25)10-16(20(22,23)24)19(26-18)30-15-3-4-17-13(9-15)5-6-21(17)27/h3-4,9-10,12,27H,5-8H2,1-2H3
InChIKeyXNLBCCOHNNMNGL-UHFFFAOYSA-N
XLogP3.32
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.20
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile (CID 66726675) is 6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile is CC(C)OCCOc1nc(Oc2ccc3c(c2)CCB3O)c(C(F)(F)F)cc1C#N.
What is the InChIKey of 6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is XNLBCCOHNNMNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BF3N2O4/c1-12(2)28-7-8-29-18-14(11-25)10-16(20(22,23)24)19(26-18)30-15-3-4-17-13(9-15)5-6-21(17)27/h3-4,9-10,12,27H,5-8H2,1-2H3.
What are the key properties of 6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile?
6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 420.20 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-hydroxy-2,3-dihydro-1-benzoborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)-5-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 66726675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).