6-[(4-tert-Butylphenyl)sulfonyl]-8-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepine

HCID 59618639
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Basic information

Standard SMILES
Cn1cc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)cn1
InChIKey
LYWVSJYGIXBWEI-UHFFFAOYSA-N
Molecular formula
C27H26F3N5O2S
Average molar mass
541.6 g/mol
Monoisotopic mass
541.17593075

Names & identifiers

Preferred name
6-[(4-tert-Butylphenyl)sulfonyl]-8-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepine
IUPAC
6-(4-tert-butylphenyl)sulfonyl-8-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

Names & synonyms

6-[(4-tert-Butylphenyl)sulfonyl]-8-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepineSCHEMBL1085156

Database identifiers

PubChem CID
59618639

Properties

Computed structural properties

XLogP
5.5
Topological polar surface area
88.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
9
Rotatable bonds
4
Heavy atoms
38

Related reactions

2 records
New reaction record

Compound notes

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