Chemical ID: 7154117

Cc1cc2c(s1)nc(n(c2=O)NC(=O)c3ccn(n3)C(F)F)C
Chemical ID:
7154117
Name [?]:
1-(difluoromethyl)-N-(4,8-dimethyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-pyrazole-3-carboxamide
SMILES [?]:
Cc1cc2c(s1)nc(n(c2=O)NC(=O)c3ccn(n3)C(F)F)C
InChi [?]:
InChI=1/C13H11F2N5O2S/c1-6-5-8-11(23-6)16-7(2)20(12(8)22)18-10(21)9-3-4-19(17-9)13(14)15/h3-5,13H,1-2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,23,16,17,3,2,8,4,15,13,5,10,20,21,22,7,19,12,18,9,14,11,6/E:(14,15)/rA:23nCCCCCSNCNCONCOCCCNNCFFC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;d16;s17;d15s18;s18;s20;s20;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H11F2N5O2S
All Atoms:34
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:7.85638
Area:505.185
Solvation:-4.77325
Coulombic:-52.8102
Bond Count [?]
All:25
Single:18
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:339.322
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.26
LogP (Chemaxon):0.69

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue