3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine

C20H26F2N2O — CID 123510936

IUPAC3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine
SMILESCc1cc(-c2cnc(OCC(C)(C)CC(C)C)c(C(F)F)c2)ccn1
InChIInChI=1S/C20H26F2N2O/c1-13(2)10-20(4,5)12-25-19-17(18(21)22)9-16(11-24-19)15-6-7-23-14(3)8-15/h6-9,11,13,18H,10,12H2,1-5H3
InChIKeyYYVQJNVXENRFBM-UHFFFAOYSA-N
MW348.44 g/mol
LogP5.84
Rot. Bonds7

About 3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine

3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine (PubChem CID 123510936) has the molecular formula C20H26F2N2O and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine.

Molecular Properties

Compound Name3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine
PubChem CID123510936
Molecular FormulaC20H26F2N2O
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine
SMILESCc1cc(-c2cnc(OCC(C)(C)CC(C)C)c(C(F)F)c2)ccn1
InChIInChI=1S/C20H26F2N2O/c1-13(2)10-20(4,5)12-25-19-17(18(21)22)9-16(11-24-19)15-6-7-23-14(3)8-15/h6-9,11,13,18H,10,12H2,1-5H3
InChIKeyYYVQJNVXENRFBM-UHFFFAOYSA-N
XLogP5.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine?
The IUPAC name of 3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine (CID 123510936) is 3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine.
What is the SMILES notation for 3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine?
The canonical SMILES for 3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine is Cc1cc(-c2cnc(OCC(C)(C)CC(C)C)c(C(F)F)c2)ccn1.
What is the InChIKey of 3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine?
The InChIKey is YYVQJNVXENRFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O/c1-13(2)10-20(4,5)12-25-19-17(18(21)22)9-16(11-24-19)15-6-7-23-14(3)8-15/h6-9,11,13,18H,10,12H2,1-5H3.
What are the key properties of 3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine?
3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine has a molecular weight of 348.44 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-(2-methyl-4-pyridinyl)-2-(2,2,4-trimethylpentoxy)pyridine is sourced from PubChem (CID 123510936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).