N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide

C38H36F4N4O2 — CID 158455279

IUPACN-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1ncc(C#Cc2ccc(F)cc2)cc1F)C(C)(C)C.CN(C(=O)c1ncc(C#Cc2cccc(F)c2)cc1F)C(C)(C)C
InChIInChI=1S/2C19H18F2N2O/c1-19(2,3)23(4)18(24)17-16(21)11-14(12-22-17)6-5-13-7-9-15(20)10-8-13;1-19(2,3)23(4)18(24)17-16(21)11-14(12-22-17)9-8-13-6-5-7-15(20)10-13/h7-12H,1-4H3;5-7,10-12H,1-4H3
InChIKeyHEMKZIJHAYUUIH-UHFFFAOYSA-N
MW656.72 g/mol
LogP7.26
Rot. Bonds2

About N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide

N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide (PubChem CID 158455279) has the molecular formula C38H36F4N4O2 and a molecular weight of 656.72 g/mol. Its IUPAC name is N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide
PubChem CID158455279
Molecular FormulaC38H36F4N4O2
Molecular Weight656.72 g/mol
Exact Mass656.28
IUPAC NameN-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1ncc(C#Cc2ccc(F)cc2)cc1F)C(C)(C)C.CN(C(=O)c1ncc(C#Cc2cccc(F)c2)cc1F)C(C)(C)C
InChIInChI=1S/2C19H18F2N2O/c1-19(2,3)23(4)18(24)17-16(21)11-14(12-22-17)6-5-13-7-9-15(20)10-8-13;1-19(2,3)23(4)18(24)17-16(21)11-14(12-22-17)9-8-13-6-5-7-15(20)10-13/h7-12H,1-4H3;5-7,10-12H,1-4H3
InChIKeyHEMKZIJHAYUUIH-UHFFFAOYSA-N
XLogP7.26
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide
CID 161437240
N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide
CID 159781821
5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide
CID 70789088
3-fluoro-N-methyl-N-(3-methyloxetan-3-yl)-5-(2-phenylethynyl)pyridine-2-carboxamide
CID 66571420
N-tert-butyl-5-[2-(3-chlorophenyl)ethynyl]-N-ethylpyridine-2-carboxamide;N-tert-butyl-N-ethyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
CID 122583312
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide
CID 72711274
methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
CID 90103011
tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate
CID 57298260
6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide
CID 70789104
5-[2-(3-fluorophenyl)ethynyl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 72711046
3-cyclobutyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
CID 89478605

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide (CID 158455279) is N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide is CN(C(=O)c1ncc(C#Cc2ccc(F)cc2)cc1F)C(C)(C)C.CN(C(=O)c1ncc(C#Cc2cccc(F)c2)cc1F)C(C)(C)C.
What is the InChIKey of N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide?
The InChIKey is HEMKZIJHAYUUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18F2N2O/c1-19(2,3)23(4)18(24)17-16(21)11-14(12-22-17)6-5-13-7-9-15(20)10-8-13;1-19(2,3)23(4)18(24)17-16(21)11-14(12-22-17)9-8-13-6-5-7-15(20)10-13/h7-12H,1-4H3;5-7,10-12H,1-4H3.
What are the key properties of N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide?
N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide has a molecular weight of 656.72 g/mol, XLogP of 7.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 158455279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).