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

C40H42ClFN4O2 — CID 122583312

IUPACN-tert-butyl-5-[2-(3-chlorophenyl)ethynyl]-N-ethylpyridine-2-carboxamide;N-tert-butyl-N-ethyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
SMILESCCN(C(=O)c1ccc(C#Cc2cccc(Cl)c2)cn1)C(C)(C)C.CCN(C(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIInChI=1S/C20H21ClN2O.C20H21FN2O/c2*1-5-23(20(2,3)4)19(24)18-12-11-16(14-22-18)10-9-15-7-6-8-17(21)13-15/h2*6-8,11-14H,5H2,1-4H3
InChIKeyRCQJOAFLRQGTGZ-UHFFFAOYSA-N
MW665.25 g/mol
LogP8.28
Rot. Bonds4

About 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

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 (PubChem CID 122583312) has the molecular formula C40H42ClFN4O2 and a molecular weight of 665.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-tert-butyl-5-[2-(3-chlorophenyl)ethynyl]-N-ethylpyridine-2-carboxamide;N-tert-butyl-N-ethyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
PubChem CID122583312
Molecular FormulaC40H42ClFN4O2
Molecular Weight665.25 g/mol
Exact Mass664.30
IUPAC NameN-tert-butyl-5-[2-(3-chlorophenyl)ethynyl]-N-ethylpyridine-2-carboxamide;N-tert-butyl-N-ethyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
SMILESCCN(C(=O)c1ccc(C#Cc2cccc(Cl)c2)cn1)C(C)(C)C.CCN(C(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIInChI=1S/C20H21ClN2O.C20H21FN2O/c2*1-5-23(20(2,3)4)19(24)18-12-11-16(14-22-18)10-9-15-7-6-8-17(21)13-15/h2*6-8,11-14H,5H2,1-4H3
InChIKeyRCQJOAFLRQGTGZ-UHFFFAOYSA-N
XLogP8.28
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.25
LogP ≤ 58.28
H-Bond Donors ≤ 50
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(=O)c1ccc(C#Cc2cccc(Cl)c2)cn1)C(C)(C)C.CCN(C(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is RCQJOAFLRQGTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O.C20H21FN2O/c2*1-5-23(20(2,3)4)19(24)18-12-11-16(14-22-18)10-9-15-7-6-8-17(21)13-15/h2*6-8,11-14H,5H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 665.25 g/mol, XLogP of 8.28, 4 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-chlorophenyl)ethynyl]-N-ethylpyridine-2-carboxamide;N-tert-butyl-N-ethyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 122583312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).