tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate

C20H21N3O3 — CID 131997113

IUPACtert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate
SMILESCNC(=O)c1cc(C(=O)OC(C)(C)C)cc(Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H21N3O3/c1-20(2,3)26-19(25)15-10-16(23-17(11-15)18(24)22-4)9-13-5-7-14(12-21)8-6-13/h5-8,10-11H,9H2,1-4H3,(H,22,24)
InChIKeyGWGORTWJPCCYAQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate

tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate (PubChem CID 131997113) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate
PubChem CID131997113
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nametert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate
SMILESCNC(=O)c1cc(C(=O)OC(C)(C)C)cc(Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H21N3O3/c1-20(2,3)26-19(25)15-10-16(23-17(11-15)18(24)22-4)9-13-5-7-14(12-21)8-6-13/h5-8,10-11H,9H2,1-4H3,(H,22,24)
InChIKeyGWGORTWJPCCYAQ-UHFFFAOYSA-N
XLogP2.86
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate (CID 131997113) is tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate is CNC(=O)c1cc(C(=O)OC(C)(C)C)cc(Cc2ccc(C#N)cc2)n1.
What is the InChIKey of tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate?
The InChIKey is GWGORTWJPCCYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2,3)26-19(25)15-10-16(23-17(11-15)18(24)22-4)9-13-5-7-14(12-21)8-6-13/h5-8,10-11H,9H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate?
tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate is sourced from PubChem (CID 131997113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).