6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C20H16F4N2O4 — CID 53384853

IUPAC6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)nc2)COC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15FN2O2.C2HF3O2/c1-18(11-23-12-18)21-17(22)14-6-8-16(20-10-14)7-5-13-3-2-4-15(19)9-13;3-2(4,5)1(6)7/h2-4,6,8-10H,11-12H2,1H3,(H,21,22);(H,6,7)
InChIKeyZCYMRRBGAHGCHQ-UHFFFAOYSA-N
MW424.35 g/mol
LogP2.77
Rot. Bonds2

About 6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53384853) has the molecular formula C20H16F4N2O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is 6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53384853
Molecular FormulaC20H16F4N2O4
Molecular Weight424.35 g/mol
Exact Mass424.10
IUPAC Name6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)nc2)COC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15FN2O2.C2HF3O2/c1-18(11-23-12-18)21-17(22)14-6-8-16(20-10-14)7-5-13-3-2-4-15(19)9-13;3-2(4,5)1(6)7/h2-4,6,8-10H,11-12H2,1H3,(H,21,22);(H,6,7)
InChIKeyZCYMRRBGAHGCHQ-UHFFFAOYSA-N
XLogP2.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 53384853) is 6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)nc2)COC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZCYMRRBGAHGCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2.C2HF3O2/c1-18(11-23-12-18)21-17(22)14-6-8-16(20-10-14)7-5-13-3-2-4-15(19)9-13;3-2(4,5)1(6)7/h2-4,6,8-10H,11-12H2,1H3,(H,21,22);(H,6,7).
What are the key properties of 6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 424.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53384853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).