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

C40H42F2N4O2 — CID 161437240

IUPACN-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
SMILESCc1cc(C#Cc2ccc(F)cc2)cnc1C(=O)N(C)C(C)(C)C.Cc1cc(C#Cc2cccc(F)c2)cnc1C(=O)N(C)C(C)(C)C
InChIInChI=1S/2C20H21FN2O/c1-14-12-16(7-6-15-8-10-17(21)11-9-15)13-22-18(14)19(24)23(5)20(2,3)4;1-14-11-16(10-9-15-7-6-8-17(21)12-15)13-22-18(14)19(24)23(5)20(2,3)4/h8-13H,1-5H3;6-8,11-13H,1-5H3
InChIKeyVYUPTSQQWLYYAY-UHFFFAOYSA-N
MW648.80 g/mol
LogP7.60
Rot. Bonds2

About 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

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 (PubChem CID 161437240) has the molecular formula C40H42F2N4O2 and a molecular weight of 648.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID161437240
Molecular FormulaC40H42F2N4O2
Molecular Weight648.80 g/mol
Exact Mass648.33
IUPAC NameN-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
SMILESCc1cc(C#Cc2ccc(F)cc2)cnc1C(=O)N(C)C(C)(C)C.Cc1cc(C#Cc2cccc(F)c2)cnc1C(=O)N(C)C(C)(C)C
InChIInChI=1S/2C20H21FN2O/c1-14-12-16(7-6-15-8-10-17(21)11-9-15)13-22-18(14)19(24)23(5)20(2,3)4;1-14-11-16(10-9-15-7-6-8-17(21)12-15)13-22-18(14)19(24)23(5)20(2,3)4/h8-13H,1-5H3;6-8,11-13H,1-5H3
InChIKeyVYUPTSQQWLYYAY-UHFFFAOYSA-N
XLogP7.60
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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-5-[2-(3-fluorophenyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C#Cc2ccc(F)cc2)cnc1C(=O)N(C)C(C)(C)C.Cc1cc(C#Cc2cccc(F)c2)cnc1C(=O)N(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is VYUPTSQQWLYYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21FN2O/c1-14-12-16(7-6-15-8-10-17(21)11-9-15)13-22-18(14)19(24)23(5)20(2,3)4;1-14-11-16(10-9-15-7-6-8-17(21)12-15)13-22-18(14)19(24)23(5)20(2,3)4/h8-13H,1-5H3;6-8,11-13H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 648.80 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161437240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).