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

C21H20F4N2O4 — CID 53384839

IUPAC6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1)C(C)(C)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19FN2O2.C2HF3O2/c1-13(19(2,3)24)22-18(23)15-8-10-17(21-12-15)9-7-14-5-4-6-16(20)11-14;3-2(4,5)1(6)7/h4-6,8,10-13,24H,1-3H3,(H,22,23);(H,6,7)/t13-;/m1./s1
InChIKeyUHCGXXTXZYDYKV-BTQNPOSSSA-N
MW440.39 g/mol
LogP3.14
Rot. Bonds3

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

6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53384839) has the molecular formula C21H20F4N2O4 and a molecular weight of 440.39 g/mol. Its IUPAC name is 6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53384839
Molecular FormulaC21H20F4N2O4
Molecular Weight440.39 g/mol
Exact Mass440.14
IUPAC Name6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1)C(C)(C)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19FN2O2.C2HF3O2/c1-13(19(2,3)24)22-18(23)15-8-10-17(21-12-15)9-7-14-5-4-6-16(20)11-14;3-2(4,5)1(6)7/h4-6,8,10-13,24H,1-3H3,(H,22,23);(H,6,7)/t13-;/m1./s1
InChIKeyUHCGXXTXZYDYKV-BTQNPOSSSA-N
XLogP3.14
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]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 6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 53384839) is 6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1)C(C)(C)O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UHCGXXTXZYDYKV-BTQNPOSSSA-N. The full InChI is InChI=1S/C19H19FN2O2.C2HF3O2/c1-13(19(2,3)24)22-18(23)15-8-10-17(21-12-15)9-7-14-5-4-6-16(20)11-14;3-2(4,5)1(6)7/h4-6,8,10-13,24H,1-3H3,(H,22,23);(H,6,7)/t13-;/m1./s1.
What are the key properties of 6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
6-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 440.39 g/mol, XLogP of 3.14, 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-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53384839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).