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4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-1-methyl-N-(4-(trifluoromethyl)phenyl)-

HCID 3076780
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Basic information

CAS
132418-43-0
Standard SMILES
Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C3
InChIKey
PBJRMMPBVMLDNV-UHFFFAOYSA-N
Molecular formula
C26H20ClF3N6OS
Average molar mass
557 g/mol
Monoisotopic mass
556.1059926

Names & identifiers

Preferred name
4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-1-methyl-N-(4-(trifluoromethyl)phenyl)-
IUPAC
9-(2-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide

Names & synonyms

132418-43-04H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-1-methyl-N-(4-(trifluoromethyl)phenyl)-DTXSID10157559RefChem:297838DTXCID8080050SCHEMBL90798766-(2-Chlorophenyl)-1-methyl-N-[4-(trifluoromethyl)phenyl]-7,10-dihydro-4H-pyrido[4',3':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-9(8H)-carboxamide

Database identifiers

CAS
132418-43-0
PubChem CID
3076780
DTXSID
DTXSID10157559

Properties

Computed structural properties

XLogP
4.9
Topological polar surface area
104 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
8
Rotatable bonds
2
Heavy atoms
38
Formal charge
0
Complexity
918

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Compound notes

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