N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide

C18H18ClN3O — CID 66571051

IUPACN-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(C#Cc2cncc(Cl)c2)cn1)C(C)(C)C
InChIInChI=1S/C18H18ClN3O/c1-18(2,3)22(4)17(23)16-8-7-13(11-21-16)5-6-14-9-15(19)12-20-10-14/h7-12H,1-4H3
InChIKeyLONSXQUVBDJUFV-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.40
Rot. Bonds1

About N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide

N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide (PubChem CID 66571051) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide
PubChem CID66571051
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC NameN-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(C#Cc2cncc(Cl)c2)cn1)C(C)(C)C
InChIInChI=1S/C18H18ClN3O/c1-18(2,3)22(4)17(23)16-8-7-13(11-21-16)5-6-14-9-15(19)12-20-10-14/h7-12H,1-4H3
InChIKeyLONSXQUVBDJUFV-UHFFFAOYSA-N
XLogP3.40
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide (CID 66571051) is N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide is CN(C(=O)c1ccc(C#Cc2cncc(Cl)c2)cn1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide?
The InChIKey is LONSXQUVBDJUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-18(2,3)22(4)17(23)16-8-7-13(11-21-16)5-6-14-9-15(19)12-20-10-14/h7-12H,1-4H3.
What are the key properties of N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide?
N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide has a molecular weight of 327.82 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[2-(5-chloro-3-pyridinyl)ethynyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 66571051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).