Molecule

ID:5964

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅F₃N₆O₂S
Molecular Mass
458.5010096
Exact Mass
458.17117973
Charge
0
InChI
InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1
InChIKey
CAUFYHKGKDJMQG-HZPDHXFCSA-N
Canonic Smiles
CNS(=O)(=O)c1ccc(cc1)Nc1ncc(c(n1)N[C@@H]1CCC[C@H]1N(C)C)C(F)(F)F
Isomeric Smiles
c1(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)ccc(cc1)S(=O)(=O)NC
Calculated Properties
JChem
Acid pKa
10.6563835
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.46807212
LogD (pH = 7.4)
1.0272174
Log P
2.7725918
Molar Refractivity
114.1916
Polarizability
42.373165
Polar Surface Area
99.25
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.02
LOG S
-4.24
Solubility (Water)
2.62e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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