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N-((S)-1-(3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-((3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetamide

HCID 90281188
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CC1(O)CN(c2ccc(Br)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)C1
InChIKey
JYWASDGJAVJOCV-JZXOWHBKSA-N
Molecular formula
C27H24BrF6N5O2
Average molar mass
644.4 g/mol

Names & identifiers

Preferred name
N-((S)-1-(3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-((3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetamide
IUPAC
N-[(1S)-1-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

Names & synonyms

N-((S)-1-(3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-((3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetamideSCHEMBL15875146

Database identifiers

PubChem CID
90281188

Properties

Computed structural properties

XLogP
4.2
Topological polar surface area
83.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
11
Rotatable bonds
8
Heavy atoms
41
Formal charge
0
Complexity
984

Related reactions

2 records
New reaction record
HRID 2170379 reaction equation
HRID 2170379As productuspto-grants-2015_06
HRID 2170380 reaction equation
HRID 2170380As reactantuspto-grants-2015_06

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes