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Chemical ID: 7211637
Chemical ID:
7211637
Name [?]:
None
SMILES [?]:
Cc1c(c(nn1CC(=O)Nn2c(nc3c(c2=O)c4c(s3)CC(CC4)C(C)(C)C)C)C(F)(F)F)Cl
InChi [?]:
InChI=1/C22H25ClF3N5O2S/c1-10-17(23)18(22(24,25)26)29-30(10)9-15(32)28-31-11(2)27-19-16(20(31)33)13-7-6-12(21(3,4)5)8-14(13)34-19/h12H,6-9H2,1-5H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,29,26,27,28,23,24,21,7,2,12,22,18,19,8,15,3,4,14,16,25,30,34,31,32,33,13,10,5,6,11,9,17,20/E:(3,4,5)(24,25,26)/rA:34cCCCCNNCCONNCNCCCOCCSCCCCCCCCCCFFFCl/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s21;s22;s18s23;s22;s25;s25;s25;s12;s4;s30;s30;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25ClF3N5O2S |
All Atoms: | 59 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5372 |
Area: | 688.682 |
Solvation: | -4.67989 |
Coulombic: | -60.5013 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 515.98 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.72 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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