5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide

C20H19FN2O2 — CID 72711502

IUPAC5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide
SMILESCC1(CCNC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIInChI=1S/C20H19FN2O2/c1-20(13-25-14-20)9-10-22-19(24)18-8-7-16(12-23-18)6-5-15-3-2-4-17(21)11-15/h2-4,7-8,11-12H,9-10,13-14H2,1H3,(H,22,24)
InChIKeyLEGHYUCLUQDPQB-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.78
Rot. Bonds4

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

5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide (PubChem CID 72711502) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide
PubChem CID72711502
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide
SMILESCC1(CCNC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIInChI=1S/C20H19FN2O2/c1-20(13-25-14-20)9-10-22-19(24)18-8-7-16(12-23-18)6-5-15-3-2-4-17(21)11-15/h2-4,7-8,11-12H,9-10,13-14H2,1H3,(H,22,24)
InChIKeyLEGHYUCLUQDPQB-UHFFFAOYSA-N
XLogP2.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide?
The IUPAC name of 5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide (CID 72711502) is 5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide is CC1(CCNC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1.
What is the InChIKey of 5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide?
The InChIKey is LEGHYUCLUQDPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-20(13-25-14-20)9-10-22-19(24)18-8-7-16(12-23-18)6-5-15-3-2-4-17(21)11-15/h2-4,7-8,11-12H,9-10,13-14H2,1H3,(H,22,24).
What are the key properties of 5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide?
5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 338.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenyl)ethynyl]-N-[2-(3-methyloxetan-3-yl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 72711502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).