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1-(5-Methyl-1H-pyrazol-3-yl)-1-[6-{[4-(trifluoromethoxy)phenyl]sulfonyl}-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl]ethanol

HCID 59618628
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
Cc1cc(C(C)(O)c2ccc3c(c2)N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)n[nH]1
InChIKey
APZNMWALIMRJSZ-UHFFFAOYSA-N
Molecular formula
C26H21F6N5O4S
Average molar mass
613.5 g/mol

Names & identifiers

Preferred name
1-(5-Methyl-1H-pyrazol-3-yl)-1-[6-{[4-(trifluoromethoxy)phenyl]sulfonyl}-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl]ethanol
IUPAC
1-(5-methyl-1H-pyrazol-3-yl)-1-[6-[4-(trifluoromethoxy)phenyl]sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]ethanol

Names & synonyms

1-(5-Methyl-1H-pyrazol-3-yl)-1-[6-{[4-(trifluoromethoxy)phenyl]sulfonyl}-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl]ethanolSCHEMBL1085943

Database identifiers

PubChem CID
59618628

Properties

Computed structural propertiesFilling in

XLogP
4.8
Topological polar surface area
129 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
14
Rotatable bonds
5
Heavy atoms
42
Formal charge
0
Complexity
1,050

Related reactions

3 records
New reaction record
HRID 1691483 reaction equation
HRID 1691483As productuspto-grants-2012_04
HRID 1691484 reaction equation
HRID 1691484As reactantuspto-grants-2012_04
HRID 2311917 reaction equation
HRID 2311917As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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