6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C20H18F4N2O4 — CID 53384857

IUPAC6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(CO)NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17FN2O2.C2HF3O2/c1-18(2,12-22)21-17(23)14-7-9-16(20-11-14)8-6-13-4-3-5-15(19)10-13;3-2(4,5)1(6)7/h3-5,7,9-11,22H,12H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyCBCMLCVRCCVBIR-UHFFFAOYSA-N
MW426.37 g/mol
LogP2.75
Rot. Bonds3

About 6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53384857) has the molecular formula C20H18F4N2O4 and a molecular weight of 426.37 g/mol. Its IUPAC name is 6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53384857
Molecular FormulaC20H18F4N2O4
Molecular Weight426.37 g/mol
Exact Mass426.12
IUPAC Name6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(CO)NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17FN2O2.C2HF3O2/c1-18(2,12-22)21-17(23)14-7-9-16(20-11-14)8-6-13-4-3-5-15(19)10-13;3-2(4,5)1(6)7/h3-5,7,9-11,22H,12H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyCBCMLCVRCCVBIR-UHFFFAOYSA-N
XLogP2.75
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 52.75
H-Bond Donors ≤ 53
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-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 53384857) is 6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(CO)NC(=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-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CBCMLCVRCCVBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2.C2HF3O2/c1-18(2,12-22)21-17(23)14-7-9-16(20-11-14)8-6-13-4-3-5-15(19)10-13;3-2(4,5)1(6)7/h3-5,7,9-11,22H,12H2,1-2H3,(H,21,23);(H,6,7).
What are the key properties of 6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 426.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluorophenyl)ethynyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53384857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).