5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide

C36H30F2N4O4 — CID 159600090

IUPAC5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C1(C)COC1.O=C(NC1COC1)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C19H17FN2O2.C17H13FN2O2/c1-19(12-24-13-19)22(2)18(23)17-9-8-15(11-21-17)7-6-14-4-3-5-16(20)10-14;18-14-3-1-2-12(8-14)4-5-13-6-7-16(19-9-13)17(21)20-15-10-22-11-15/h3-5,8-11H,12-13H2,1-2H3;1-3,6-9,15H,10-11H2,(H,20,21)
InChIKeyMLJCYZIAPLXFPQ-UHFFFAOYSA-N
MW620.66 g/mol
LogP4.23
Rot. Bonds4

About 5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide

5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide (PubChem CID 159600090) has the molecular formula C36H30F2N4O4 and a molecular weight of 620.66 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide
PubChem CID159600090
Molecular FormulaC36H30F2N4O4
Molecular Weight620.66 g/mol
Exact Mass620.22
IUPAC Name5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C1(C)COC1.O=C(NC1COC1)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C19H17FN2O2.C17H13FN2O2/c1-19(12-24-13-19)22(2)18(23)17-9-8-15(11-21-17)7-6-14-4-3-5-16(20)10-14;18-14-3-1-2-12(8-14)4-5-13-6-7-16(19-9-13)17(21)20-15-10-22-11-15/h3-5,8-11H,12-13H2,1-2H3;1-3,6-9,15H,10-11H2,(H,20,21)
InChIKeyMLJCYZIAPLXFPQ-UHFFFAOYSA-N
XLogP4.23
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide?
The IUPAC name of 5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide (CID 159600090) is 5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide is CN(C(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C1(C)COC1.O=C(NC1COC1)c1ccc(C#Cc2cccc(F)c2)cn1.
What is the InChIKey of 5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide?
The InChIKey is MLJCYZIAPLXFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2.C17H13FN2O2/c1-19(12-24-13-19)22(2)18(23)17-9-8-15(11-21-17)7-6-14-4-3-5-16(20)10-14;18-14-3-1-2-12(8-14)4-5-13-6-7-16(19-9-13)17(21)20-15-10-22-11-15/h3-5,8-11H,12-13H2,1-2H3;1-3,6-9,15H,10-11H2,(H,20,21).
What are the key properties of 5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide?
5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide has a molecular weight of 620.66 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 159600090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).