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

C17H12F4N2O3 — CID 70789084

IUPAC6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccc(C#Cc2cccc(F)c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H11FN2O.C2HF3O2/c1-17-15(19)12-6-8-14(18-10-12)7-5-11-3-2-4-13(16)9-11;3-2(4,5)1(6)7/h2-4,6,8-10H,1H3,(H,17,19);(H,6,7)
InChIKeyHQIILKSFLQRLPW-UHFFFAOYSA-N
MW368.29 g/mol
LogP2.61
Rot. Bonds1

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

6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 70789084) has the molecular formula C17H12F4N2O3 and a molecular weight of 368.29 g/mol. Its IUPAC name is 6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID70789084
Molecular FormulaC17H12F4N2O3
Molecular Weight368.29 g/mol
Exact Mass368.08
IUPAC Name6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccc(C#Cc2cccc(F)c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H11FN2O.C2HF3O2/c1-17-15(19)12-6-8-14(18-10-12)7-5-11-3-2-4-13(16)9-11;3-2(4,5)1(6)7/h2-4,6,8-10H,1H3,(H,17,19);(H,6,7)
InChIKeyHQIILKSFLQRLPW-UHFFFAOYSA-N
XLogP2.61
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 52.61
H-Bond Donors ≤ 52
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 6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 70789084) is 6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccc(C#Cc2cccc(F)c2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HQIILKSFLQRLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O.C2HF3O2/c1-17-15(19)12-6-8-14(18-10-12)7-5-11-3-2-4-13(16)9-11;3-2(4,5)1(6)7/h2-4,6,8-10H,1H3,(H,17,19);(H,6,7).
What are the key properties of 6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 368.29 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70789084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).