ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine

C28H37F3N4O — CID 145255387

IUPACethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine
SMILESC#Cc1ccc(C)nc1.CC.CC.CC.Cc1ccc(C#N)cn1.Cc1ccc(OC(F)(F)F)cn1
InChIInChI=1S/C8H7N.C7H6F3NO.C7H6N2.3C2H6/c1-3-8-5-4-7(2)9-6-8;1-5-2-3-6(4-11-5)12-7(8,9)10;1-6-2-3-7(4-8)5-9-6;3*1-2/h1,4-6H,2H3;2-4H,1H3;2-3,5H,1H3;3*1-2H3
InChIKeyQSXHMNZEJSEAMT-UHFFFAOYSA-N
MW502.63 g/mol
LogP8.00
Rot. Bonds1

About ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine

ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine (PubChem CID 145255387) has the molecular formula C28H37F3N4O and a molecular weight of 502.63 g/mol. Its IUPAC name is ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine.

Molecular Properties

Compound Nameethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine
PubChem CID145255387
Molecular FormulaC28H37F3N4O
Molecular Weight502.63 g/mol
Exact Mass502.29
IUPAC Nameethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine
SMILESC#Cc1ccc(C)nc1.CC.CC.CC.Cc1ccc(C#N)cn1.Cc1ccc(OC(F)(F)F)cn1
InChIInChI=1S/C8H7N.C7H6F3NO.C7H6N2.3C2H6/c1-3-8-5-4-7(2)9-6-8;1-5-2-3-6(4-11-5)12-7(8,9)10;1-6-2-3-7(4-8)5-9-6;3*1-2/h1,4-6H,2H3;2-4H,1H3;2-3,5H,1H3;3*1-2H3
InChIKeyQSXHMNZEJSEAMT-UHFFFAOYSA-N
XLogP8.00
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine?
The IUPAC name of ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine (CID 145255387) is ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine.
What is the SMILES notation for ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine?
The canonical SMILES for ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine is C#Cc1ccc(C)nc1.CC.CC.CC.Cc1ccc(C#N)cn1.Cc1ccc(OC(F)(F)F)cn1.
What is the InChIKey of ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine?
The InChIKey is QSXHMNZEJSEAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C7H6F3NO.C7H6N2.3C2H6/c1-3-8-5-4-7(2)9-6-8;1-5-2-3-6(4-11-5)12-7(8,9)10;1-6-2-3-7(4-8)5-9-6;3*1-2/h1,4-6H,2H3;2-4H,1H3;2-3,5H,1H3;3*1-2H3.
What are the key properties of ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine?
ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine has a molecular weight of 502.63 g/mol, XLogP of 8.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethynyl-2-methylpyridine;6-methylpyridine-3-carbonitrile;2-methyl-5-(trifluoromethoxy)pyridine is sourced from PubChem (CID 145255387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).