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

C20H18F4N2O3 — CID 53384835

IUPACN-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17FN2O.C2HF3O2/c1-18(2,3)21-17(22)14-8-10-16(20-12-14)9-7-13-5-4-6-15(19)11-13;3-2(4,5)1(6)7/h4-6,8,10-12H,1-3H3,(H,21,22);(H,6,7)
InChIKeyUYUJFRHSDIHUDA-UHFFFAOYSA-N
MW410.37 g/mol
LogP3.78
Rot. Bonds1

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

N-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53384835) has the molecular formula C20H18F4N2O3 and a molecular weight of 410.37 g/mol. Its IUPAC name is N-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53384835
Molecular FormulaC20H18F4N2O3
Molecular Weight410.37 g/mol
Exact Mass410.13
IUPAC NameN-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17FN2O.C2HF3O2/c1-18(2,3)21-17(22)14-8-10-16(20-12-14)9-7-13-5-4-6-15(19)11-13;3-2(4,5)1(6)7/h4-6,8,10-12H,1-3H3,(H,21,22);(H,6,7)
InChIKeyUYUJFRHSDIHUDA-UHFFFAOYSA-N
XLogP3.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 53384835) is N-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UYUJFRHSDIHUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O.C2HF3O2/c1-18(2,3)21-17(22)14-8-10-16(20-12-14)9-7-13-5-4-6-15(19)11-13;3-2(4,5)1(6)7/h4-6,8,10-12H,1-3H3,(H,21,22);(H,6,7).
What are the key properties of N-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 410.37 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53384835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).