General Information of the Compound
| Compound ID |
CP0055011
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| Compound Name |
US8742106, 1.6
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| Structure |
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| Formula |
C23H23F3N6O2
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| Molecular Weight |
472.471
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| Canonical SMILES |
C[C@H](NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F)c1c(C)n[nH]c1C
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| InChI |
InChI=1S/C23H23F3N6O2/c1-12(19-13(2)29-30-14(19)3)27-17(33)11-34-18-10-16(23(24,25)26)20-21(15-8-6-5-7-9-15)31-32(4)22(20)28-18/h5-10,12H,11H2,1-4H3,(H,27,33)(H,29,30)/t12-/m0/s1
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| InChIKey |
KNSSBXCHRPNPDS-LBPRGKRZSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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