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Chemical ID: 6577492
Chemical ID:
6577492
Name [?]:
N-[[5-chloro-3-(trifluoromethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]methyl]-4-(3,5-dimethylpyrazol-1-yl)-benzamide
SMILES [?]:
Cc1cc(n(n1)c2ccc(cc2)C(=O)NCc3cn4cc(cc(c4n3)Cl)C(F)(F)F)C
InChi [?]:
InChI=1/C21H17ClF3N5O/c1-12-7-13(2)30(28-12)17-5-3-14(4-6-17)20(31)26-9-16-11-29-10-15(21(23,24)25)8-18(22)19(29)27-16/h3-8,10-11H,9H2,1-2H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,31,9,11,8,12,3,22,16,20,18,2,4,10,21,17,7,23,24,13,27,26,28,29,30,15,25,6,19,5,14/E:(3,4)(5,6)(23,24,25)/rA:31nCCCCNNCCCCCCCONCCCNCCCCCNClCFFFC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s18;s19;d20;s21;d22;s19s23;s17d24;s23;s21;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17ClF3N5O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9272 |
Area: | 656.694 |
Solvation: | -4.49013 |
Coulombic: | -54.5677 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 447.841 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.02 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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