N-(5-tert-Butyl-2-methanesulfinyl-phenyl)-3-{4-[6-(cyclopropylmethyl-amino)-pyridin-3-yl]-[1,2,3]triazol-1-yl}-4-methyl-benzamide

HCID 21097104

Notes Reactions

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Basic information

Standard SMILES: Cc1ccc(C(=O)Nc2cc(C(C)(C)C)ccc2S(C)=O)cc1-n1cc(-c2ccc(NCC3CC3)nc2)nn1
InChIKey: YBKFEEZWVDWWRH-UHFFFAOYSA-N
Molecular formula: C30H34N6O2S
Average molar mass: 542.7 g/mol
Monoisotopic mass: 542.24639552

Names & identifiers

Preferred name: N-(5-tert-Butyl-2-methanesulfinyl-phenyl)-3-{4-[6-(cyclopropylmethyl-amino)-pyridin-3-yl]-[1,2,3]triazol-1-yl}-4-methyl-benzamide
IUPAC: N-(5-tert-butyl-2-methylsulfinylphenyl)-3-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide

Names & synonyms

SCHEMBL4033405YBKFEEZWVDWWRH-UHFFFAOYSA-NN-(5-tert-Butyl-2-methanesulfinyl-phenyl)-3-{4-[6-(cyclopropylmethyl-amino)-pyridin-3-yl]-[1,2,3]triazol-1-yl}-4-methyl-benzamide

Database identifiers

PubChem CID: 21097104

Properties

Computed structural properties

XLogP: 5.5
Topological polar surface area: 121 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 9
Heavy atoms: 39
Formal charge: 0
Complexity: 863

Related reactions

3 records

New reaction record

HRID 206242As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 1350651As productuspto-grants-2007_05

HRID 2109155As productuspto-grants-2009_04

Compound notes

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